(2S)-6-amino-2-(2,3-dimethylbutanoylamino)-N-(4-formylphenyl)hexanamide

C19H29N3O3 — CID 163276472

IUPAC(2S)-6-amino-2-(2,3-dimethylbutanoylamino)-N-(4-formylphenyl)hexanamide
SMILESCC(C)C(C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C=O)cc1
InChIInChI=1S/C19H29N3O3/c1-13(2)14(3)18(24)22-17(6-4-5-11-20)19(25)21-16-9-7-15(12-23)8-10-16/h7-10,12-14,17H,4-6,11,20H2,1-3H3,(H,21,25)(H,22,24)/t14?,17-/m0/s1
InChIKeyXDFRFYUOZZVFGA-JRZJBTRGSA-N
MW347.46 g/mol
LogP2.34
Rot. Bonds10

About (2S)-6-amino-2-(2,3-dimethylbutanoylamino)-N-(4-formylphenyl)hexanamide

(2S)-6-amino-2-(2,3-dimethylbutanoylamino)-N-(4-formylphenyl)hexanamide (PubChem CID 163276472) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is (2S)-6-amino-2-(2,3-dimethylbutanoylamino)-N-(4-formylphenyl)hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-(2,3-dimethylbutanoylamino)-N-(4-formylphenyl)hexanamide
PubChem CID163276472
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name(2S)-6-amino-2-(2,3-dimethylbutanoylamino)-N-(4-formylphenyl)hexanamide
SMILESCC(C)C(C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C=O)cc1
InChIInChI=1S/C19H29N3O3/c1-13(2)14(3)18(24)22-17(6-4-5-11-20)19(25)21-16-9-7-15(12-23)8-10-16/h7-10,12-14,17H,4-6,11,20H2,1-3H3,(H,21,25)(H,22,24)/t14?,17-/m0/s1
InChIKeyXDFRFYUOZZVFGA-JRZJBTRGSA-N
XLogP2.34
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino](113C)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 91337202
[4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane
CID 178057643
(2S)-6-amino-N-(4-methylphenyl)-2-[(4-phenylphenyl)carbamoylamino]hexanamide
CID 91424137
2-acetamido-6-amino-N-[4-(methoxymethyl)phenyl]hexanamide
CID 146383034
(2S)-8-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanoyl]amino]-N-phenyloctanamide
CID 73354606
6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
CID 135202870
2-[(2-formamido-3-methylbutanoyl)amino]-5-hydrazinyl-N-(4-methylphenyl)pentanamide
CID 178178374
6-amino-N-[6-amino-1-(methylamino)-1-oxohexan-2-yl]-2-methylhexanamide
CID 178053261
(2R)-6-amino-N-hydroxy-2-[(4-methylphenyl)carbamoylamino]hexanamide
CID 20646767
(2R)-N-[(2S)-6-amino-1-anilino-1-oxohexan-2-yl]-2-[[2-[(2S)-2-[[(2R)-6-amino-1-anilino-1-oxohexan-2-yl]carbamoyl]hexyl]hydrazinyl]methyl]hexanamide
CID 46936743
5-amino-2-methyl-N-(4-phenylphenyl)pentanamide
CID 104683998
(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide
CID 59265060

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(2,3-dimethylbutanoylamino)-N-(4-formylphenyl)hexanamide?
The IUPAC name of (2S)-6-amino-2-(2,3-dimethylbutanoylamino)-N-(4-formylphenyl)hexanamide (CID 163276472) is (2S)-6-amino-2-(2,3-dimethylbutanoylamino)-N-(4-formylphenyl)hexanamide.
What is the SMILES notation for (2S)-6-amino-2-(2,3-dimethylbutanoylamino)-N-(4-formylphenyl)hexanamide?
The canonical SMILES for (2S)-6-amino-2-(2,3-dimethylbutanoylamino)-N-(4-formylphenyl)hexanamide is CC(C)C(C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C=O)cc1.
What is the InChIKey of (2S)-6-amino-2-(2,3-dimethylbutanoylamino)-N-(4-formylphenyl)hexanamide?
The InChIKey is XDFRFYUOZZVFGA-JRZJBTRGSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-13(2)14(3)18(24)22-17(6-4-5-11-20)19(25)21-16-9-7-15(12-23)8-10-16/h7-10,12-14,17H,4-6,11,20H2,1-3H3,(H,21,25)(H,22,24)/t14?,17-/m0/s1.
What are the key properties of (2S)-6-amino-2-(2,3-dimethylbutanoylamino)-N-(4-formylphenyl)hexanamide?
(2S)-6-amino-2-(2,3-dimethylbutanoylamino)-N-(4-formylphenyl)hexanamide has a molecular weight of 347.46 g/mol, XLogP of 2.34, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(2,3-dimethylbutanoylamino)-N-(4-formylphenyl)hexanamide is sourced from PubChem (CID 163276472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).