(2S)-2-amino-N-butanoyl-2-(sulfanylmethyl)butanediamide

C9H17N3O3S — CID 22859643

IUPAC(2S)-2-amino-N-butanoyl-2-(sulfanylmethyl)butanediamide
SMILESCCCC(=O)NC(=O)[C@](N)(CS)CC(N)=O
InChIInChI=1S/C9H17N3O3S/c1-2-3-7(14)12-8(15)9(11,5-16)4-6(10)13/h16H,2-5,11H2,1H3,(H2,10,13)(H,12,14,15)/t9-/m1/s1
InChIKeyKITLQLOTPWBBEF-SECBINFHSA-N
MW247.32 g/mol
LogP-1.07
Rot. Bonds6

About (2S)-2-amino-N-butanoyl-2-(sulfanylmethyl)butanediamide

(2S)-2-amino-N-butanoyl-2-(sulfanylmethyl)butanediamide (PubChem CID 22859643) has the molecular formula C9H17N3O3S and a molecular weight of 247.32 g/mol. Its IUPAC name is (2S)-2-amino-N-butanoyl-2-(sulfanylmethyl)butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-butanoyl-2-(sulfanylmethyl)butanediamide
PubChem CID22859643
Molecular FormulaC9H17N3O3S
Molecular Weight247.32 g/mol
Exact Mass247.10
IUPAC Name(2S)-2-amino-N-butanoyl-2-(sulfanylmethyl)butanediamide
SMILESCCCC(=O)NC(=O)[C@](N)(CS)CC(N)=O
InChIInChI=1S/C9H17N3O3S/c1-2-3-7(14)12-8(15)9(11,5-16)4-6(10)13/h16H,2-5,11H2,1H3,(H2,10,13)(H,12,14,15)/t9-/m1/s1
InChIKeyKITLQLOTPWBBEF-SECBINFHSA-N
XLogP-1.07
TPSA115.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-butanoyl-2-(sulfanylmethyl)butanediamide?
The IUPAC name of (2S)-2-amino-N-butanoyl-2-(sulfanylmethyl)butanediamide (CID 22859643) is (2S)-2-amino-N-butanoyl-2-(sulfanylmethyl)butanediamide.
What is the SMILES notation for (2S)-2-amino-N-butanoyl-2-(sulfanylmethyl)butanediamide?
The canonical SMILES for (2S)-2-amino-N-butanoyl-2-(sulfanylmethyl)butanediamide is CCCC(=O)NC(=O)[C@](N)(CS)CC(N)=O.
What is the InChIKey of (2S)-2-amino-N-butanoyl-2-(sulfanylmethyl)butanediamide?
The InChIKey is KITLQLOTPWBBEF-SECBINFHSA-N. The full InChI is InChI=1S/C9H17N3O3S/c1-2-3-7(14)12-8(15)9(11,5-16)4-6(10)13/h16H,2-5,11H2,1H3,(H2,10,13)(H,12,14,15)/t9-/m1/s1.
What are the key properties of (2S)-2-amino-N-butanoyl-2-(sulfanylmethyl)butanediamide?
(2S)-2-amino-N-butanoyl-2-(sulfanylmethyl)butanediamide has a molecular weight of 247.32 g/mol, XLogP of -1.07, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-butanoyl-2-(sulfanylmethyl)butanediamide is sourced from PubChem (CID 22859643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).