(2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoyl]amino]hexanoic acid

C22H29N5O4 — CID 118734170

IUPAC(2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccccc2)c1)C(=O)O
InChIInChI=1S/C22H29N5O4/c23-11-5-4-8-18(22(30)31)26-20(28)15-9-10-16(24)19(13-15)27-21(29)17(25)12-14-6-2-1-3-7-14/h1-3,6-7,9-10,13,17-18H,4-5,8,11-12,23-25H2,(H,26,28)(H,27,29)(H,30,31)/t17-,18-/m0/s1
InChIKeyDSAHOGXCYNYPGA-ROUUACIJSA-N
MW427.51 g/mol
LogP1.09
Rot. Bonds11

About (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoyl]amino]hexanoic acid

(2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoyl]amino]hexanoic acid (PubChem CID 118734170) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoyl]amino]hexanoic acid
PubChem CID118734170
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name(2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccccc2)c1)C(=O)O
InChIInChI=1S/C22H29N5O4/c23-11-5-4-8-18(22(30)31)26-20(28)15-9-10-16(24)19(13-15)27-21(29)17(25)12-14-6-2-1-3-7-14/h1-3,6-7,9-10,13,17-18H,4-5,8,11-12,23-25H2,(H,26,28)(H,27,29)(H,30,31)/t17-,18-/m0/s1
InChIKeyDSAHOGXCYNYPGA-ROUUACIJSA-N
XLogP1.09
TPSA173.56 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 51.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-5-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]pentanoic acid
CID 118734169
methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoate
CID 71817809
methyl (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]benzoyl]amino]hexanoate
CID 118734174
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175735177
2-[[4-[(2-amino-3-phenylpropanoyl)amino]-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoic acid
CID 123250710
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 86298435
(2S)-2-[[4-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid
CID 56659999
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 145457194
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
CID 175978813
2-amino-N-(2-amino-5-fluorophenyl)-3-phenylpropanamide
CID 110483797
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoyl]amino]hexanoic acid (CID 118734170) is (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)Cc2ccccc2)c1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoyl]amino]hexanoic acid?
The InChIKey is DSAHOGXCYNYPGA-ROUUACIJSA-N. The full InChI is InChI=1S/C22H29N5O4/c23-11-5-4-8-18(22(30)31)26-20(28)15-9-10-16(24)19(13-15)27-21(29)17(25)12-14-6-2-1-3-7-14/h1-3,6-7,9-10,13,17-18H,4-5,8,11-12,23-25H2,(H,26,28)(H,27,29)(H,30,31)/t17-,18-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoyl]amino]hexanoic acid has a molecular weight of 427.51 g/mol, XLogP of 1.09, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoyl]amino]hexanoic acid is sourced from PubChem (CID 118734170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).