2-amino-5-(carbamoylamino)pentanoic acid;1-(4-aminophenyl)propan-2-ol;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid

C35H47N5O8 — CID 175281206

IUPAC2-amino-5-(carbamoylamino)pentanoic acid;1-(4-aminophenyl)propan-2-ol;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC(O)Cc1ccc(N)cc1.NC(=O)NCCCC(N)C(=O)O
InChIInChI=1S/C20H21NO4.C9H13NO.C6H13N3O3/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-7(11)6-8-2-4-9(10)5-3-8;7-4(5(10)11)2-1-3-9-6(8)12/h3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23);2-5,7,11H,6,10H2,1H3;4H,1-3,7H2,(H,10,11)(H3,8,9,12)
InChIKeyACQPYYCIZOINPH-UHFFFAOYSA-N
MW665.79 g/mol
LogP3.67
Rot. Bonds12

About 2-amino-5-(carbamoylamino)pentanoic acid;1-(4-aminophenyl)propan-2-ol;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid

2-amino-5-(carbamoylamino)pentanoic acid;1-(4-aminophenyl)propan-2-ol;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid (PubChem CID 175281206) has the molecular formula C35H47N5O8 and a molecular weight of 665.79 g/mol. Its IUPAC name is 2-amino-5-(carbamoylamino)pentanoic acid;1-(4-aminophenyl)propan-2-ol;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-amino-5-(carbamoylamino)pentanoic acid;1-(4-aminophenyl)propan-2-ol;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
PubChem CID175281206
Molecular FormulaC35H47N5O8
Molecular Weight665.79 g/mol
Exact Mass665.34
IUPAC Name2-amino-5-(carbamoylamino)pentanoic acid;1-(4-aminophenyl)propan-2-ol;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC(O)Cc1ccc(N)cc1.NC(=O)NCCCC(N)C(=O)O
InChIInChI=1S/C20H21NO4.C9H13NO.C6H13N3O3/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-7(11)6-8-2-4-9(10)5-3-8;7-4(5(10)11)2-1-3-9-6(8)12/h3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23);2-5,7,11H,6,10H2,1H3;4H,1-3,7H2,(H,10,11)(H3,8,9,12)
InChIKeyACQPYYCIZOINPH-UHFFFAOYSA-N
XLogP3.67
TPSA240.32 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 53.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 70824543
(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175994966
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2S)-2-amino-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 7019764
(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 2756127
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
9H-fluoren-9-ylmethyl N-[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]carbamate
CID 155321616
(2S)-2-amino-5-(methylamino)pentanoic acid;(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-5-(methylamino)pentanoic acid
CID 91147726
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 23208419
[[4-amino-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]-[[4-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl]carbamic acid
CID 175361794
(4R)-5-[4-[[(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 70792717

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(carbamoylamino)pentanoic acid;1-(4-aminophenyl)propan-2-ol;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid?
The IUPAC name of 2-amino-5-(carbamoylamino)pentanoic acid;1-(4-aminophenyl)propan-2-ol;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid (CID 175281206) is 2-amino-5-(carbamoylamino)pentanoic acid;1-(4-aminophenyl)propan-2-ol;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-amino-5-(carbamoylamino)pentanoic acid;1-(4-aminophenyl)propan-2-ol;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-amino-5-(carbamoylamino)pentanoic acid;1-(4-aminophenyl)propan-2-ol;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid is CC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CC(O)Cc1ccc(N)cc1.NC(=O)NCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-5-(carbamoylamino)pentanoic acid;1-(4-aminophenyl)propan-2-ol;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid?
The InChIKey is ACQPYYCIZOINPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4.C9H13NO.C6H13N3O3/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-7(11)6-8-2-4-9(10)5-3-8;7-4(5(10)11)2-1-3-9-6(8)12/h3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23);2-5,7,11H,6,10H2,1H3;4H,1-3,7H2,(H,10,11)(H3,8,9,12).
What are the key properties of 2-amino-5-(carbamoylamino)pentanoic acid;1-(4-aminophenyl)propan-2-ol;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid?
2-amino-5-(carbamoylamino)pentanoic acid;1-(4-aminophenyl)propan-2-ol;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid has a molecular weight of 665.79 g/mol, XLogP of 3.67, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(carbamoylamino)pentanoic acid;1-(4-aminophenyl)propan-2-ol;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 175281206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).