(2S)-2-[[(3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanamide

C16H27N3OS — CID 14186622

IUPAC(2S)-2-[[(3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NCC(S)[C@@H](N)Cc1ccccc1)C(N)=O
InChIInChI=1S/C16H27N3OS/c1-11(2)8-14(16(18)20)19-10-15(21)13(17)9-12-6-4-3-5-7-12/h3-7,11,13-15,19,21H,8-10,17H2,1-2H3,(H2,18,20)/t13-,14-,15?/m0/s1
InChIKeyBUANGZVJUPGXHJ-ZYOSVBKOSA-N
MW309.48 g/mol
LogP1.34
Rot. Bonds9

About (2S)-2-[[(3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanamide

(2S)-2-[[(3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanamide (PubChem CID 14186622) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is (2S)-2-[[(3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanamide
PubChem CID14186622
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name(2S)-2-[[(3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NCC(S)[C@@H](N)Cc1ccccc1)C(N)=O
InChIInChI=1S/C16H27N3OS/c1-11(2)8-14(16(18)20)19-10-15(21)13(17)9-12-6-4-3-5-7-12/h3-7,11,13-15,19,21H,8-10,17H2,1-2H3,(H2,18,20)/t13-,14-,15?/m0/s1
InChIKeyBUANGZVJUPGXHJ-ZYOSVBKOSA-N
XLogP1.34
TPSA81.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2R,3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanoic acid
CID 14186611
(2S)-2-[(3-amino-2-hydroxy-4-phenylbutyl)amino]-4-methylpentanoic acid
CID 57064467
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 10168344
4-methyl-2-[(2-methyl-3-phenylpropyl)amino]pentanoic acid
CID 122044135
(2R)-2-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-4-methyl-N-propylpentanamide
CID 175222967
2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea
CID 174908772
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 121452393
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanamide (CID 14186622) is (2S)-2-[[(3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanamide is CC(C)C[C@H](NCC(S)[C@@H](N)Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-2-[[(3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanamide?
The InChIKey is BUANGZVJUPGXHJ-ZYOSVBKOSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-11(2)8-14(16(18)20)19-10-15(21)13(17)9-12-6-4-3-5-7-12/h3-7,11,13-15,19,21H,8-10,17H2,1-2H3,(H2,18,20)/t13-,14-,15?/m0/s1.
What are the key properties of (2S)-2-[[(3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanamide?
(2S)-2-[[(3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanamide has a molecular weight of 309.48 g/mol, XLogP of 1.34, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-3-amino-4-phenyl-2-sulfanylbutyl]amino]-4-methylpentanamide is sourced from PubChem (CID 14186622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).