(2S)-3-methyl-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]pentanoic acid

C12H21N3O4 — CID 114165149

IUPAC(2S)-3-methyl-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NC1CCN(C)C1=O)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-4-7(2)9(11(17)18)14-12(19)13-8-5-6-15(3)10(8)16/h7-9H,4-6H2,1-3H3,(H,17,18)(H2,13,14,19)/t7?,8?,9-/m0/s1
InChIKeyAYDDSDLGURHSOI-HACHORDNSA-N
MW271.32 g/mol
LogP0.02
Rot. Bonds5

About (2S)-3-methyl-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]pentanoic acid

(2S)-3-methyl-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]pentanoic acid (PubChem CID 114165149) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]pentanoic acid
PubChem CID114165149
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(2S)-3-methyl-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NC1CCN(C)C1=O)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-4-7(2)9(11(17)18)14-12(19)13-8-5-6-15(3)10(8)16/h7-9H,4-6H2,1-3H3,(H,17,18)(H2,13,14,19)/t7?,8?,9-/m0/s1
InChIKeyAYDDSDLGURHSOI-HACHORDNSA-N
XLogP0.02
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid
CID 4269687
3-[ethyl-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]amino]butanoic acid
CID 106257764
(2S)-2-[(3,5-dimethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid
CID 64731560
(3S)-5-methyl-3-[[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]methyl]hexanoic acid
CID 106258173
3-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]propanoic acid
CID 106258155
2-[(4-ethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid
CID 61468155
(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid
CID 61180924
2-[(3-ethyl-2-methylcyclopentyl)carbamoylamino]-3-methylpentanoic acid
CID 64916428
(2S,3S)-2-[(2-methoxycyclopentyl)carbamoylamino]-3-methylpentanoic acid
CID 55033421
2-[(1-ethylpiperidin-3-yl)carbamoylamino]-3-methylpentanoic acid
CID 61478379
(2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid
CID 103997545
(2S)-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]butanamide
CID 99847067

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]pentanoic acid (CID 114165149) is (2S)-3-methyl-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]pentanoic acid is CCC(C)[C@H](NC(=O)NC1CCN(C)C1=O)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]pentanoic acid?
The InChIKey is AYDDSDLGURHSOI-HACHORDNSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-4-7(2)9(11(17)18)14-12(19)13-8-5-6-15(3)10(8)16/h7-9H,4-6H2,1-3H3,(H,17,18)(H2,13,14,19)/t7?,8?,9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]pentanoic acid?
(2S)-3-methyl-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]pentanoic acid has a molecular weight of 271.32 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 114165149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).