(2S)-2-hydroxy-3-[(3-methylcyclobutyl)carbamoylamino]propanoic acid

C9H16N2O4 — CID 107841042

IUPAC(2S)-2-hydroxy-3-[(3-methylcyclobutyl)carbamoylamino]propanoic acid
SMILESCC1CC(NC(=O)NC[C@H](O)C(=O)O)C1
InChIInChI=1S/C9H16N2O4/c1-5-2-6(3-5)11-9(15)10-4-7(12)8(13)14/h5-7,12H,2-4H2,1H3,(H,13,14)(H2,10,11,15)/t5?,6?,7-/m0/s1
InChIKeyBIFSJURWPCKAMY-AHXFUIDQSA-N
MW216.24 g/mol
LogP-0.47
Rot. Bonds4

About (2S)-2-hydroxy-3-[(3-methylcyclobutyl)carbamoylamino]propanoic acid

(2S)-2-hydroxy-3-[(3-methylcyclobutyl)carbamoylamino]propanoic acid (PubChem CID 107841042) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[(3-methylcyclobutyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[(3-methylcyclobutyl)carbamoylamino]propanoic acid
PubChem CID107841042
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name(2S)-2-hydroxy-3-[(3-methylcyclobutyl)carbamoylamino]propanoic acid
SMILESCC1CC(NC(=O)NC[C@H](O)C(=O)O)C1
InChIInChI=1S/C9H16N2O4/c1-5-2-6(3-5)11-9(15)10-4-7(12)8(13)14/h5-7,12H,2-4H2,1H3,(H,13,14)(H2,10,11,15)/t5?,6?,7-/m0/s1
InChIKeyBIFSJURWPCKAMY-AHXFUIDQSA-N
XLogP-0.47
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2-carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-methylbutanoic acid
CID 88239192
(2S)-2-[[[(2S)-2-carboxy-2-hydroxyethyl]-(2-methylpropyl)carbamoyl]amino]-3-methylbutanoic acid
CID 88239193
3-[[(1S)-1-carboxyethyl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
CID 88240132
(2S)-3-[1-carboxyethylcarbamoyl(2-methylpropyl)amino]-2-hydroxypropanoic acid
CID 88240133
3-[2-Carboxyethylcarbamoyl(2-methylpropyl)amino]-2-hydroxypropanoic acid
CID 88302271
4-[[(2-Carboxy-2-hydroxyethyl)-(2-methylpropyl)carbamoyl]amino]-3-methylbutanoic acid
CID 88302273
3-[1-Carboxyethylcarbamoyl(2-methylpropyl)amino]-2-hydroxypropanoic acid
CID 142664231
(2S)-3-[2-carboxyethyl(2-methylpropylcarbamoyl)amino]-2-hydroxypropanoic acid
CID 142664292
(2R)-3-(cyclohexylcarbamoylamino)-2-hydroxypropanoic acid
CID 11424725
2-Hydroxy-3-(2-methylpropylcarbamoylamino)propanoic acid
CID 23216206
3-[[Butan-2-yl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 66164883
3-[[Ethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 66164884

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[(3-methylcyclobutyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[(3-methylcyclobutyl)carbamoylamino]propanoic acid (CID 107841042) is (2S)-2-hydroxy-3-[(3-methylcyclobutyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[(3-methylcyclobutyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[(3-methylcyclobutyl)carbamoylamino]propanoic acid is CC1CC(NC(=O)NC[C@H](O)C(=O)O)C1.
What is the InChIKey of (2S)-2-hydroxy-3-[(3-methylcyclobutyl)carbamoylamino]propanoic acid?
The InChIKey is BIFSJURWPCKAMY-AHXFUIDQSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-5-2-6(3-5)11-9(15)10-4-7(12)8(13)14/h5-7,12H,2-4H2,1H3,(H,13,14)(H2,10,11,15)/t5?,6?,7-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[(3-methylcyclobutyl)carbamoylamino]propanoic acid?
(2S)-2-hydroxy-3-[(3-methylcyclobutyl)carbamoylamino]propanoic acid has a molecular weight of 216.24 g/mol, XLogP of -0.47, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[(3-methylcyclobutyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 107841042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).