(2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;(2R)-2,4-diaminobutanoic acid;methyl (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

C43H52N6O10 — CID 157351226

IUPAC(2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;(2R)-2,4-diaminobutanoic acid;methyl (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@H](N)CCNC(=O)OCC1c2ccccc2-c2ccccc21.NCC[C@@H](N)C(=O)O.N[C@H](CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C20H22N2O4.C19H20N2O4.C4H10N2O2/c1-25-19(23)18(21)10-11-22-20(24)26-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17;20-17(18(22)23)9-10-21-19(24)25-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;5-2-1-3(6)4(7)8/h2-9,17-18H,10-12,21H2,1H3,(H,22,24);1-8,16-17H,9-11,20H2,(H,21,24)(H,22,23);3H,1-2,5-6H2,(H,7,8)/t18-;17-;3-/m111/s1
InChIKeyBHOBSGPUDGFCOI-DBIRJAQCSA-N
MW812.92 g/mol
LogP3.49
Rot. Bonds15

About (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;(2R)-2,4-diaminobutanoic acid;methyl (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

(2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;(2R)-2,4-diaminobutanoic acid;methyl (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (PubChem CID 157351226) has the molecular formula C43H52N6O10 and a molecular weight of 812.92 g/mol. Its IUPAC name is (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;(2R)-2,4-diaminobutanoic acid;methyl (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;(2R)-2,4-diaminobutanoic acid;methyl (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
PubChem CID157351226
Molecular FormulaC43H52N6O10
Molecular Weight812.92 g/mol
Exact Mass812.37
IUPAC Name(2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;(2R)-2,4-diaminobutanoic acid;methyl (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@H](N)CCNC(=O)OCC1c2ccccc2-c2ccccc21.NCC[C@@H](N)C(=O)O.N[C@H](CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C20H22N2O4.C19H20N2O4.C4H10N2O2/c1-25-19(23)18(21)10-11-22-20(24)26-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17;20-17(18(22)23)9-10-21-19(24)25-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;5-2-1-3(6)4(7)8/h2-9,17-18H,10-12,21H2,1H3,(H,22,24);1-8,16-17H,9-11,20H2,(H,21,24)(H,22,23);3H,1-2,5-6H2,(H,7,8)/t18-;17-;3-/m111/s1
InChIKeyBHOBSGPUDGFCOI-DBIRJAQCSA-N
XLogP3.49
TPSA281.64 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.92
LogP ≤ 53.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;(2R)-2,4-diaminobutanoic acid;methyl (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 71250242
(2S)-2-amino-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 7019764
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride
CID 74765035
5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
CID 156889446
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
2,6-diamino-7-(9H-fluoren-9-ylmethoxy)-7-oxoheptanoic acid
CID 74001834
9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
9H-fluoren-9-ylmethyl N-[(3S,6R)-3-amino-6-carbamoyl-8-methyl-4-oxononyl]carbamate
CID 159106807
9H-fluoren-9-ylmethyl N-(8-amino-3,6-dioxooctyl)carbamate
CID 70700200
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154803547

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;(2R)-2,4-diaminobutanoic acid;methyl (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The IUPAC name of (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;(2R)-2,4-diaminobutanoic acid;methyl (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (CID 157351226) is (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;(2R)-2,4-diaminobutanoic acid;methyl (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;(2R)-2,4-diaminobutanoic acid;methyl (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The canonical SMILES for (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;(2R)-2,4-diaminobutanoic acid;methyl (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is COC(=O)[C@H](N)CCNC(=O)OCC1c2ccccc2-c2ccccc21.NCC[C@@H](N)C(=O)O.N[C@H](CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;(2R)-2,4-diaminobutanoic acid;methyl (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The InChIKey is BHOBSGPUDGFCOI-DBIRJAQCSA-N. The full InChI is InChI=1S/C20H22N2O4.C19H20N2O4.C4H10N2O2/c1-25-19(23)18(21)10-11-22-20(24)26-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17;20-17(18(22)23)9-10-21-19(24)25-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;5-2-1-3(6)4(7)8/h2-9,17-18H,10-12,21H2,1H3,(H,22,24);1-8,16-17H,9-11,20H2,(H,21,24)(H,22,23);3H,1-2,5-6H2,(H,7,8)/t18-;17-;3-/m111/s1.
What are the key properties of (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;(2R)-2,4-diaminobutanoic acid;methyl (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
(2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;(2R)-2,4-diaminobutanoic acid;methyl (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate has a molecular weight of 812.92 g/mol, XLogP of 3.49, 15 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;(2R)-2,4-diaminobutanoic acid;methyl (2R)-2-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 157351226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).