(3S)-3-amino-2-benzyl-4-[(2S)-2,6-diaminohexanoyl]oxy-4-oxobutanoic acid

C17H25N3O5 — CID 57134683

IUPAC(3S)-3-amino-2-benzyl-4-[(2S)-2,6-diaminohexanoyl]oxy-4-oxobutanoic acid
SMILESNCCCC[C@H](N)C(=O)OC(=O)[C@@H](N)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H25N3O5/c18-9-5-4-8-13(19)16(23)25-17(24)14(20)12(15(21)22)10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10,18-20H2,(H,21,22)/t12?,13-,14-/m0/s1
InChIKeyPZCSFGVTFTYCEG-TTZKSVMKSA-N
MW351.40 g/mol
LogP-0.22
Rot. Bonds10

About (3S)-3-amino-2-benzyl-4-[(2S)-2,6-diaminohexanoyl]oxy-4-oxobutanoic acid

(3S)-3-amino-2-benzyl-4-[(2S)-2,6-diaminohexanoyl]oxy-4-oxobutanoic acid (PubChem CID 57134683) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3S)-3-amino-2-benzyl-4-[(2S)-2,6-diaminohexanoyl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-2-benzyl-4-[(2S)-2,6-diaminohexanoyl]oxy-4-oxobutanoic acid
PubChem CID57134683
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name(3S)-3-amino-2-benzyl-4-[(2S)-2,6-diaminohexanoyl]oxy-4-oxobutanoic acid
SMILESNCCCC[C@H](N)C(=O)OC(=O)[C@@H](N)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H25N3O5/c18-9-5-4-8-13(19)16(23)25-17(24)14(20)12(15(21)22)10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10,18-20H2,(H,21,22)/t12?,13-,14-/m0/s1
InChIKeyPZCSFGVTFTYCEG-TTZKSVMKSA-N
XLogP-0.22
TPSA158.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3S)-3-amino-2-benzyl-4-[(2S)-2,6-diaminohexanoyl]oxy-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
(5S)-5,9-diamino-2-benzyl-4-oxononanoic acid
CID 14542143
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2,6-diaminohexanoic acid)
CID 66625016
deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine
CID 172689330
CID 175525029
CID 175525029
2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid
CID 87770950
[(2S)-2-amino-3-(4-aminophenyl)propanoyl] (2R)-2,5-diaminopentanoate
CID 57072331
(2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid
CID 91045308
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719
(2S)-2,5-diamino-N-(1,3-diphenylpropan-2-yl)pentanamide
CID 155539641

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2-benzyl-4-[(2S)-2,6-diaminohexanoyl]oxy-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-2-benzyl-4-[(2S)-2,6-diaminohexanoyl]oxy-4-oxobutanoic acid (CID 57134683) is (3S)-3-amino-2-benzyl-4-[(2S)-2,6-diaminohexanoyl]oxy-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-2-benzyl-4-[(2S)-2,6-diaminohexanoyl]oxy-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-2-benzyl-4-[(2S)-2,6-diaminohexanoyl]oxy-4-oxobutanoic acid is NCCCC[C@H](N)C(=O)OC(=O)[C@@H](N)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-amino-2-benzyl-4-[(2S)-2,6-diaminohexanoyl]oxy-4-oxobutanoic acid?
The InChIKey is PZCSFGVTFTYCEG-TTZKSVMKSA-N. The full InChI is InChI=1S/C17H25N3O5/c18-9-5-4-8-13(19)16(23)25-17(24)14(20)12(15(21)22)10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10,18-20H2,(H,21,22)/t12?,13-,14-/m0/s1.
What are the key properties of (3S)-3-amino-2-benzyl-4-[(2S)-2,6-diaminohexanoyl]oxy-4-oxobutanoic acid?
(3S)-3-amino-2-benzyl-4-[(2S)-2,6-diaminohexanoyl]oxy-4-oxobutanoic acid has a molecular weight of 351.40 g/mol, XLogP of -0.22, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2-benzyl-4-[(2S)-2,6-diaminohexanoyl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 57134683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).