(2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C12H21N3O5 — CID 64714057

IUPAC(2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCC(C)C(NC(N)=O)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H21N3O5/c1-3-6(2)9(14-12(13)20)10(17)15-5-7(16)4-8(15)11(18)19/h6-9,16H,3-5H2,1-2H3,(H,18,19)(H3,13,14,20)/t6?,7-,8-,9?/m0/s1
InChIKeyVVMXZJBUOLRIBX-QXNPHUFVSA-N
MW287.32 g/mol
LogP-0.88
Rot. Bonds5

About (2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64714057) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is (2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64714057
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name(2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCC(C)C(NC(N)=O)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C12H21N3O5/c1-3-6(2)9(14-12(13)20)10(17)15-5-7(16)4-8(15)11(18)19/h6-9,16H,3-5H2,1-2H3,(H,18,19)(H3,13,14,20)/t6?,7-,8-,9?/m0/s1
InChIKeyVVMXZJBUOLRIBX-QXNPHUFVSA-N
XLogP-0.88
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64713050
(2S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 54955310
1-[2-(carbamoylamino)-3-methylpentanoyl]piperidine-2-carboxylic acid
CID 43171082
methyl 1-[2-(carbamoylamino)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971232
(2S,4S)-1-(butan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714443
(2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857479
(2S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714817
(2S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713686
(2S,4R)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857107
[1-(4-hydroxypiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]urea
CID 43391802
1-[2-(carbamoylamino)-3-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720993
(2S)-1-[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 15511159

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 64714057) is (2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CCC(C)C(NC(N)=O)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is VVMXZJBUOLRIBX-QXNPHUFVSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-3-6(2)9(14-12(13)20)10(17)15-5-7(16)4-8(15)11(18)19/h6-9,16H,3-5H2,1-2H3,(H,18,19)(H3,13,14,20)/t6?,7-,8-,9?/m0/s1.
What are the key properties of (2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of -0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-(carbamoylamino)-3-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64714057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).