(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide

C13H26N4O3S — CID 7021411

IUPAC(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide
SMILESCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN)C(N)=O
InChIInChI=1S/C13H26N4O3S/c1-8(2)6-10(16-11(18)7-14)13(20)17-9(12(15)19)4-5-21-3/h8-10H,4-7,14H2,1-3H3,(H2,15,19)(H,16,18)(H,17,20)/t9-,10-/m0/s1
InChIKeyRLXSTJVYBMNHEP-UWVGGRQHSA-N
MW318.44 g/mol
LogP-0.80
Rot. Bonds10

About (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide

(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide (PubChem CID 7021411) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide
PubChem CID7021411
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC Name(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide
SMILESCSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN)C(N)=O
InChIInChI=1S/C13H26N4O3S/c1-8(2)6-10(16-11(18)7-14)13(20)17-9(12(15)19)4-5-21-3/h8-10H,4-7,14H2,1-3H3,(H2,15,19)(H,16,18)(H,17,20)/t9-,10-/m0/s1
InChIKeyRLXSTJVYBMNHEP-UWVGGRQHSA-N
XLogP-0.80
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide (CID 7021411) is (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide is CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN)C(N)=O.
What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide?
The InChIKey is RLXSTJVYBMNHEP-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H26N4O3S/c1-8(2)6-10(16-11(18)7-14)13(20)17-9(12(15)19)4-5-21-3/h8-10H,4-7,14H2,1-3H3,(H2,15,19)(H,16,18)(H,17,20)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide?
(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide has a molecular weight of 318.44 g/mol, XLogP of -0.80, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 7021411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).