(2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-methylpentanoic acid

C20H31N3O5 — CID 11741296

IUPAC(2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(C(=O)NCCCC[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C20H31N3O5/c1-13(2)12-17(20(26)27)23-19(25)16(21)6-4-5-11-22-18(24)14-7-9-15(28-3)10-8-14/h7-10,13,16-17H,4-6,11-12,21H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/t16-,17+/m1/s1
InChIKeyREBQZIPGWHGENB-SJORKVTESA-N
MW393.48 g/mol
LogP1.54
Rot. Bonds12

About (2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 11741296) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-methylpentanoic acid
PubChem CID11741296
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Name(2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(C(=O)NCCCC[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C20H31N3O5/c1-13(2)12-17(20(26)27)23-19(25)16(21)6-4-5-11-22-18(24)14-7-9-15(28-3)10-8-14/h7-10,13,16-17H,4-6,11-12,21H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/t16-,17+/m1/s1
InChIKeyREBQZIPGWHGENB-SJORKVTESA-N
XLogP1.54
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-3-methylbutanoic acid
CID 10091120
(2R)-2-[[2-[(4-methoxybenzoyl)amino]-2-phenylacetyl]amino]-4-methylpentanoic acid
CID 119364694
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 163196517
2-(2,6-diaminohexanoylamino)-4-methylpentanoic acid
CID 4682588
methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 44817101
acetic acid;(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoic acid
CID 56845970
4-methoxy-N-pentylbenzamide
CID 3113360
4-methoxy-N-(4-methoxybutyl)benzamide
CID 110417955
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18306476
2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18306924
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18306634

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-methylpentanoic acid (CID 11741296) is (2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-methylpentanoic acid is COc1ccc(C(=O)NCCCC[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-methylpentanoic acid?
The InChIKey is REBQZIPGWHGENB-SJORKVTESA-N. The full InChI is InChI=1S/C20H31N3O5/c1-13(2)12-17(20(26)27)23-19(25)16(21)6-4-5-11-22-18(24)14-7-9-15(28-3)10-8-14/h7-10,13,16-17H,4-6,11-12,21H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/t16-,17+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 393.48 g/mol, XLogP of 1.54, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 11741296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).