(2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid

C9H17N3O5S — CID 61151608

IUPAC(2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
SMILESCSCCC(NC(N)=O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C9H17N3O5S/c1-18-3-2-5(12-9(10)17)7(14)11-6(4-13)8(15)16/h5-6,13H,2-4H2,1H3,(H,11,14)(H,15,16)(H3,10,12,17)/t5?,6-/m0/s1
InChIKeyCMCIFTSHSHKCJQ-GDVGLLTNSA-N
MW279.32 g/mol
LogP-1.66
Rot. Bonds8

About (2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 61151608) has the molecular formula C9H17N3O5S and a molecular weight of 279.32 g/mol. Its IUPAC name is (2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
PubChem CID61151608
Molecular FormulaC9H17N3O5S
Molecular Weight279.32 g/mol
Exact Mass279.09
IUPAC Name(2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
SMILESCSCCC(NC(N)=O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C9H17N3O5S/c1-18-3-2-5(12-9(10)17)7(14)11-6(4-13)8(15)16/h5-6,13H,2-4H2,1H3,(H,11,14)(H,15,16)(H3,10,12,17)/t5?,6-/m0/s1
InChIKeyCMCIFTSHSHKCJQ-GDVGLLTNSA-N
XLogP-1.66
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 5-1.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107822215
2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18218474
4-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 43171450
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18224029
(2R)-5-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 107829909
2-(carbamoylamino)-N-[(2R)-1-hydroxypropan-2-yl]-4-methylsulfanylbutanamide
CID 79027563
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18750202
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18260726
2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 19998175
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18487379
4-amino-5-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698830
3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18486191

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid (CID 61151608) is (2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid is CSCCC(NC(N)=O)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is CMCIFTSHSHKCJQ-GDVGLLTNSA-N. The full InChI is InChI=1S/C9H17N3O5S/c1-18-3-2-5(12-9(10)17)7(14)11-6(4-13)8(15)16/h5-6,13H,2-4H2,1H3,(H,11,14)(H,15,16)(H3,10,12,17)/t5?,6-/m0/s1.
What are the key properties of (2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 279.32 g/mol, XLogP of -1.66, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61151608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).