(2S)-2-hydroxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid

C12H23N3O4 — CID 107839496

IUPAC(2S)-2-hydroxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid
SMILESCC(C)N1CCC(CNC(=O)NC[C@H](O)C(=O)O)C1
InChIInChI=1S/C12H23N3O4/c1-8(2)15-4-3-9(7-15)5-13-12(19)14-6-10(16)11(17)18/h8-10,16H,3-7H2,1-2H3,(H,17,18)(H2,13,14,19)/t9?,10-/m0/s1
InChIKeyCKWCERBNYVDXPB-AXDSSHIGSA-N
MW273.33 g/mol
LogP-0.54
Rot. Bonds6

About (2S)-2-hydroxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid

(2S)-2-hydroxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid (PubChem CID 107839496) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid
PubChem CID107839496
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(2S)-2-hydroxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid
SMILESCC(C)N1CCC(CNC(=O)NC[C@H](O)C(=O)O)C1
InChIInChI=1S/C12H23N3O4/c1-8(2)15-4-3-9(7-15)5-13-12(19)14-6-10(16)11(17)18/h8-10,16H,3-7H2,1-2H3,(H,17,18)(H2,13,14,19)/t9?,10-/m0/s1
InChIKeyCKWCERBNYVDXPB-AXDSSHIGSA-N
XLogP-0.54
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid
CID 106110039
3-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66165512
2-cyclopropyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]acetic acid
CID 62711409
1-[[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446710
2-ethyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid
CID 79815179
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]azepane-1-carboxamide
CID 115596093
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-sulfanylpropanamide
CID 107027490
1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
CID 47455465
4-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79191805
2-hydroxy-3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297615
2-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114438
3-methyl-4-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid
CID 81070073

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid (CID 107839496) is (2S)-2-hydroxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid is CC(C)N1CCC(CNC(=O)NC[C@H](O)C(=O)O)C1.
What is the InChIKey of (2S)-2-hydroxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is CKWCERBNYVDXPB-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-8(2)15-4-3-9(7-15)5-13-12(19)14-6-10(16)11(17)18/h8-10,16H,3-7H2,1-2H3,(H,17,18)(H2,13,14,19)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid?
(2S)-2-hydroxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 273.33 g/mol, XLogP of -0.54, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 107839496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).