(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzyl-N-butyl-3-methylpentanamide

C20H35N3OS — CID 10021769

IUPAC(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzyl-N-butyl-3-methylpentanamide
SMILESCCCCN(Cc1ccccc1)C(=O)[C@@H](NC[C@@H](N)CS)[C@@H](C)CC
InChIInChI=1S/C20H35N3OS/c1-4-6-12-23(14-17-10-8-7-9-11-17)20(24)19(16(3)5-2)22-13-18(21)15-25/h7-11,16,18-19,22,25H,4-6,12-15,21H2,1-3H3/t16-,18+,19-/m0/s1
InChIKeyKNCNFHQKPFDTRS-UHOSZYNNSA-N
MW365.59 g/mol
LogP3.08
Rot. Bonds12

About (2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzyl-N-butyl-3-methylpentanamide

(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzyl-N-butyl-3-methylpentanamide (PubChem CID 10021769) has the molecular formula C20H35N3OS and a molecular weight of 365.59 g/mol. Its IUPAC name is (2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzyl-N-butyl-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzyl-N-butyl-3-methylpentanamide
PubChem CID10021769
Molecular FormulaC20H35N3OS
Molecular Weight365.59 g/mol
Exact Mass365.25
IUPAC Name(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzyl-N-butyl-3-methylpentanamide
SMILESCCCCN(Cc1ccccc1)C(=O)[C@@H](NC[C@@H](N)CS)[C@@H](C)CC
InChIInChI=1S/C20H35N3OS/c1-4-6-12-23(14-17-10-8-7-9-11-17)20(24)19(16(3)5-2)22-13-18(21)15-25/h7-11,16,18-19,22,25H,4-6,12-15,21H2,1-3H3/t16-,18+,19-/m0/s1
InChIKeyKNCNFHQKPFDTRS-UHOSZYNNSA-N
XLogP3.08
TPSA58.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.59
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzyl-N-butyl-3-methylpentanamide with MolForge

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Related Compounds

(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentanoic acid;2-phenylethanamine
CID 87933556
(2S,3S)-2-amino-N-benzyl-N-(2-hydroxyethyl)-3-methylpentanamide
CID 61164685
methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
CID 174331402
N-benzyl-N-butyl-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanamide
CID 175115302
N-benzyl-N-butylpropanamide
CID 12502571
2-amino-N-benzyl-N-ethyl-3-methylpentanamide;hydrochloride
CID 119674320
N-[1-[benzyl(2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]-2-fluorobenzamide
CID 42703969
N-(3-aminopropyl)-N-benzyl-2,3-dimethylbutanamide
CID 107365679
(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]-benzylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 56664851
methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 174330957
(2R)-2-amino-N-benzyl-N-(2-phenylethyl)propanamide
CID 78973061
N-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]-methylamino]-3-methylpentyl]-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
CID 142628850

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzyl-N-butyl-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzyl-N-butyl-3-methylpentanamide (CID 10021769) is (2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzyl-N-butyl-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzyl-N-butyl-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzyl-N-butyl-3-methylpentanamide is CCCCN(Cc1ccccc1)C(=O)[C@@H](NC[C@@H](N)CS)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzyl-N-butyl-3-methylpentanamide?
The InChIKey is KNCNFHQKPFDTRS-UHOSZYNNSA-N. The full InChI is InChI=1S/C20H35N3OS/c1-4-6-12-23(14-17-10-8-7-9-11-17)20(24)19(16(3)5-2)22-13-18(21)15-25/h7-11,16,18-19,22,25H,4-6,12-15,21H2,1-3H3/t16-,18+,19-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzyl-N-butyl-3-methylpentanamide?
(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzyl-N-butyl-3-methylpentanamide has a molecular weight of 365.59 g/mol, XLogP of 3.08, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-N-benzyl-N-butyl-3-methylpentanamide is sourced from PubChem (CID 10021769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).