2-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-N-(1-sulfanylethyl)butanediamide

C14H27N5O4S — CID 91476558

IUPAC2-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-N-(1-sulfanylethyl)butanediamide
SMILESCC(S)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(N)C(C)C
InChIInChI=1S/C14H27N5O4S/c1-6(2)11(16)14(23)17-7(3)12(21)19-9(5-10(15)20)13(22)18-8(4)24/h6-9,11,24H,5,16H2,1-4H3,(H2,15,20)(H,17,23)(H,18,22)(H,19,21)
InChIKeyPVDTVQTYSDKJCH-UHFFFAOYSA-N
MW361.47 g/mol
LogP-1.77
Rot. Bonds9

About 2-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-N-(1-sulfanylethyl)butanediamide

2-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-N-(1-sulfanylethyl)butanediamide (PubChem CID 91476558) has the molecular formula C14H27N5O4S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-N-(1-sulfanylethyl)butanediamide.

Molecular Properties

Compound Name2-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-N-(1-sulfanylethyl)butanediamide
PubChem CID91476558
Molecular FormulaC14H27N5O4S
Molecular Weight361.47 g/mol
Exact Mass361.18
IUPAC Name2-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-N-(1-sulfanylethyl)butanediamide
SMILESCC(S)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(N)C(C)C
InChIInChI=1S/C14H27N5O4S/c1-6(2)11(16)14(23)17-7(3)12(21)19-9(5-10(15)20)13(22)18-8(4)24/h6-9,11,24H,5,16H2,1-4H3,(H2,15,20)(H,17,23)(H,18,22)(H,19,21)
InChIKeyPVDTVQTYSDKJCH-UHFFFAOYSA-N
XLogP-1.77
TPSA156.41 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 5-1.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 18501404
(2S)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 175735498
(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 145458847
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
CID 87647599
4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 22652123
2-[[4-amino-2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]propanoic acid
CID 18254526
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 11247800
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 145458818
2-[[4-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]acetic acid
CID 18745144
2-[[2-[[4-amino-2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 87921976
2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 22652894
2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 22652125

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-N-(1-sulfanylethyl)butanediamide?
The IUPAC name of 2-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-N-(1-sulfanylethyl)butanediamide (CID 91476558) is 2-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-N-(1-sulfanylethyl)butanediamide.
What is the SMILES notation for 2-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-N-(1-sulfanylethyl)butanediamide?
The canonical SMILES for 2-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-N-(1-sulfanylethyl)butanediamide is CC(S)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(N)C(C)C.
What is the InChIKey of 2-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-N-(1-sulfanylethyl)butanediamide?
The InChIKey is PVDTVQTYSDKJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O4S/c1-6(2)11(16)14(23)17-7(3)12(21)19-9(5-10(15)20)13(22)18-8(4)24/h6-9,11,24H,5,16H2,1-4H3,(H2,15,20)(H,17,23)(H,18,22)(H,19,21).
What are the key properties of 2-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-N-(1-sulfanylethyl)butanediamide?
2-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-N-(1-sulfanylethyl)butanediamide has a molecular weight of 361.47 g/mol, XLogP of -1.77, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-N-(1-sulfanylethyl)butanediamide is sourced from PubChem (CID 91476558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).