(2S)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxypyrrolidine-2-carboxylic acid

C11H20N2O4 — CID 57197927

IUPAC(2S)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxypyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@H](N)C(=O)OC1CN[C@H](C(=O)O)C1
InChIInChI=1S/C11H20N2O4/c1-3-6(2)9(12)11(16)17-7-4-8(10(14)15)13-5-7/h6-9,13H,3-5,12H2,1-2H3,(H,14,15)/t6-,7?,8-,9-/m0/s1
InChIKeyNPMYNLTXRSRGFN-IVNRMCIBSA-N
MW244.29 g/mol
LogP-0.28
Rot. Bonds5

About (2S)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxypyrrolidine-2-carboxylic acid

(2S)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxypyrrolidine-2-carboxylic acid (PubChem CID 57197927) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2S)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxypyrrolidine-2-carboxylic acid
PubChem CID57197927
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name(2S)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxypyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@H](N)C(=O)OC1CN[C@H](C(=O)O)C1
InChIInChI=1S/C11H20N2O4/c1-3-6(2)9(12)11(16)17-7-4-8(10(14)15)13-5-7/h6-9,13H,3-5,12H2,1-2H3,(H,14,15)/t6-,7?,8-,9-/m0/s1
InChIKeyNPMYNLTXRSRGFN-IVNRMCIBSA-N
XLogP-0.28
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S,4R)-3-(3-boronopropyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 155793148
(2S,4S)-4-butan-2-yloxypyrrolidine-2-carboxylic acid
CID 54582775
4-Hydroxy-L-proline methyl ester hydrochloride
CID 11435319
(4R)-4-(1,1-Dimethylethoxy)-L-proline
CID 7408289
(2S,4R)-4-methoxypyrrolidine-2-carboxylic acid
CID 12849451
(2S,4S)-4-methoxypyrrolidine-2-carboxylic acid
CID 12849452
Methyl 4-hydroxypyrrolidine-2-carboxylate hydrochloride
CID 16242427
L-Proline, 4-ethoxy-, trans-
CID 45115929
Ethyl trans-4-hydroxy-L-prolinate hydrochloride
CID 12709304
Ethyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride
CID 12709308
Methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate hydrochloride
CID 12764090
cis-4-Hydroxy-L-proline methyl ester hydrochloride
CID 12764092

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxypyrrolidine-2-carboxylic acid (CID 57197927) is (2S)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxypyrrolidine-2-carboxylic acid is CC[C@H](C)[C@H](N)C(=O)OC1CN[C@H](C(=O)O)C1.
What is the InChIKey of (2S)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxypyrrolidine-2-carboxylic acid?
The InChIKey is NPMYNLTXRSRGFN-IVNRMCIBSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-3-6(2)9(12)11(16)17-7-4-8(10(14)15)13-5-7/h6-9,13H,3-5,12H2,1-2H3,(H,14,15)/t6-,7?,8-,9-/m0/s1.
What are the key properties of (2S)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxypyrrolidine-2-carboxylic acid?
(2S)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxypyrrolidine-2-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57197927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).