5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid

C12H23N3O4S — CID 104682784

IUPAC5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid
SMILESCSCCC(NC(N)=O)C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C12H23N3O4S/c1-8(11(17)18)4-3-6-14-10(16)9(5-7-20-2)15-12(13)19/h8-9H,3-7H2,1-2H3,(H,14,16)(H,17,18)(H3,13,15,19)
InChIKeyOLWPVEHZGHNDBU-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.39
Rot. Bonds10

About 5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid

5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid (PubChem CID 104682784) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is 5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid
PubChem CID104682784
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Name5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid
SMILESCSCCC(NC(N)=O)C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C12H23N3O4S/c1-8(11(17)18)4-3-6-14-10(16)9(5-7-20-2)15-12(13)19/h8-9H,3-7H2,1-2H3,(H,14,16)(H,17,18)(H3,13,15,19)
InChIKeyOLWPVEHZGHNDBU-UHFFFAOYSA-N
XLogP0.39
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid with MolForge

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Related Compounds

(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
2-(carbamoylamino)-N-(3-hydroxypentyl)-4-methylsulfanylbutanamide
CID 115703675
5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 82683429
(2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 61151608
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methylbutanoic acid
CID 175691981
4-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 43171450
(2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107822215
2-(carbamoylamino)-N-[(2R)-1-hydroxypropan-2-yl]-4-methylsulfanylbutanamide
CID 79027563
(2R)-5-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 107829909
(2R)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906157
(2S)-2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 61153726
2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-cyclopropylacetic acid
CID 62697660

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid?
The IUPAC name of 5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid (CID 104682784) is 5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid is CSCCC(NC(N)=O)C(=O)NCCCC(C)C(=O)O.
What is the InChIKey of 5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid?
The InChIKey is OLWPVEHZGHNDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-8(11(17)18)4-3-6-14-10(16)9(5-7-20-2)15-12(13)19/h8-9H,3-7H2,1-2H3,(H,14,16)(H,17,18)(H3,13,15,19).
What are the key properties of 5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid?
5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid has a molecular weight of 305.40 g/mol, XLogP of 0.39, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 104682784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).