(2S)-2-[[4-[(heptan-4-ylamino)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C27H38N2O4S — CID 59953522

IUPAC(2S)-2-[[4-[(heptan-4-ylamino)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCC(CCC)NOCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C27H38N2O4S/c1-5-9-21(10-6-2)29-33-18-20-13-14-23(24(17-20)22-12-8-7-11-19(22)3)26(30)28-25(27(31)32)15-16-34-4/h7-8,11-14,17,21,25,29H,5-6,9-10,15-16,18H2,1-4H3,(H,28,30)(H,31,32)/t25-/m0/s1
InChIKeyXKINSCAFIAMBJE-VWLOTQADSA-N
MW486.68 g/mol
LogP5.59
Rot. Bonds15

About (2S)-2-[[4-[(heptan-4-ylamino)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[(heptan-4-ylamino)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59953522) has the molecular formula C27H38N2O4S and a molecular weight of 486.68 g/mol. Its IUPAC name is (2S)-2-[[4-[(heptan-4-ylamino)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(heptan-4-ylamino)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID59953522
Molecular FormulaC27H38N2O4S
Molecular Weight486.68 g/mol
Exact Mass486.26
IUPAC Name(2S)-2-[[4-[(heptan-4-ylamino)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCC(CCC)NOCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C27H38N2O4S/c1-5-9-21(10-6-2)29-33-18-20-13-14-23(24(17-20)22-12-8-7-11-19(22)3)26(30)28-25(27(31)32)15-16-34-4/h7-8,11-14,17,21,25,29H,5-6,9-10,15-16,18H2,1-4H3,(H,28,30)(H,31,32)/t25-/m0/s1
InChIKeyXKINSCAFIAMBJE-VWLOTQADSA-N
XLogP5.59
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[4-[(heptan-4-ylamino)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779
lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014216
2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014191
CID 70226529
CID 70226529
(2S)-2-[[4-[(5-methylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949706
2-[[4-[[2-(hydroxymethyl)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014197
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[(3-methylphenyl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173282028
(2S)-2-[[4-[[2-(hydroxymethyl)phenyl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948761
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-(2-phenylethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281786
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453
2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20649028
2-[[4-(furan-3-ylmethoxymethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014260

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(heptan-4-ylamino)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[(heptan-4-ylamino)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 59953522) is (2S)-2-[[4-[(heptan-4-ylamino)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(heptan-4-ylamino)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[(heptan-4-ylamino)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CCCC(CCC)NOCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1.
What is the InChIKey of (2S)-2-[[4-[(heptan-4-ylamino)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is XKINSCAFIAMBJE-VWLOTQADSA-N. The full InChI is InChI=1S/C27H38N2O4S/c1-5-9-21(10-6-2)29-33-18-20-13-14-23(24(17-20)22-12-8-7-11-19(22)3)26(30)28-25(27(31)32)15-16-34-4/h7-8,11-14,17,21,25,29H,5-6,9-10,15-16,18H2,1-4H3,(H,28,30)(H,31,32)/t25-/m0/s1.
What are the key properties of (2S)-2-[[4-[(heptan-4-ylamino)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[(heptan-4-ylamino)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 486.68 g/mol, XLogP of 5.59, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(heptan-4-ylamino)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59953522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).