methyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

C20H22N2O4 — CID 11784622

IUPACmethyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C[C@H](N)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C20H22N2O4/c1-25-19(23)10-13(21)11-22-20(24)26-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18H,10-12,21H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyPABPLPPQXBOZBX-ZDUSSCGKSA-N
MW354.41 g/mol
LogP2.42
Rot. Bonds6

About methyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

methyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (PubChem CID 11784622) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
PubChem CID11784622
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C[C@H](N)CNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C20H22N2O4/c1-25-19(23)10-13(21)11-22-20(24)26-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18H,10-12,21H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyPABPLPPQXBOZBX-ZDUSSCGKSA-N
XLogP2.42
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl N-(3-hydroxy-2-methylpropyl)carbamate
CID 53397686
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
CID 141226367
3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoic acid
CID 81064501
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid
CID 129219801
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid
CID 129204697
9H-fluoren-9-ylmethyl N-(dimethoxyphosphorylmethyl)carbamate
CID 15339929
9H-fluoren-9-ylmethyl N-(2-amino-5-hydroxy-3-oxopentyl)carbamate
CID 161493438
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 71250242
methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 177268739
(2S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-hydroxypropanoic acid
CID 118704938
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (CID 11784622) is methyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is COC(=O)C[C@H](N)CNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The InChIKey is PABPLPPQXBOZBX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-25-19(23)10-13(21)11-22-20(24)26-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18H,10-12,21H2,1H3,(H,22,24)/t13-/m0/s1.
What are the key properties of methyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
methyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate has a molecular weight of 354.41 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 11784622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).