(2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-3-methylbutanoic acid

C19H29N3O5 — CID 10091120

IUPAC(2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(C(=O)NCCCC[C@@H](N)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C19H29N3O5/c1-12(2)16(19(25)26)22-18(24)15(20)6-4-5-11-21-17(23)13-7-9-14(27-3)10-8-13/h7-10,12,15-16H,4-6,11,20H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16+/m1/s1
InChIKeyBPGJWXCSDQDAQA-CVEARBPZSA-N
MW379.46 g/mol
LogP1.15
Rot. Bonds11

About (2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-3-methylbutanoic acid (PubChem CID 10091120) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-3-methylbutanoic acid
PubChem CID10091120
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Name(2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(C(=O)NCCCC[C@@H](N)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C19H29N3O5/c1-12(2)16(19(25)26)22-18(24)15(20)6-4-5-11-21-17(23)13-7-9-14(27-3)10-8-13/h7-10,12,15-16H,4-6,11,20H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16+/m1/s1
InChIKeyBPGJWXCSDQDAQA-CVEARBPZSA-N
XLogP1.15
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.15
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-3-methylbutanoic acid (CID 10091120) is (2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-3-methylbutanoic acid is COc1ccc(C(=O)NCCCC[C@@H](N)C(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-3-methylbutanoic acid?
The InChIKey is BPGJWXCSDQDAQA-CVEARBPZSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-12(2)16(19(25)26)22-18(24)15(20)6-4-5-11-21-17(23)13-7-9-14(27-3)10-8-13/h7-10,12,15-16H,4-6,11,20H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)/t15-,16+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-3-methylbutanoic acid has a molecular weight of 379.46 g/mol, XLogP of 1.15, 11 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]-3-methylbutanoic acid is sourced from PubChem (CID 10091120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).