2-[[(2S,4R)-1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid

C13H23N3O5 — CID 175863437

IUPAC2-[[(2S,4R)-1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid
SMILESCC(C)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C13H23N3O5/c1-7(2)3-9(14)13(21)16-6-8(17)4-10(16)12(20)15-5-11(18)19/h7-10,17H,3-6,14H2,1-2H3,(H,15,20)(H,18,19)/t8-,9+,10+/m1/s1
InChIKeyAUJQKOOSZDKGJM-UTLUCORTSA-N
MW301.34 g/mol
LogP-1.48
Rot. Bonds6

About 2-[[(2S,4R)-1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S,4R)-1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 175863437) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[[(2S,4R)-1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,4R)-1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID175863437
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name2-[[(2S,4R)-1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid
SMILESCC(C)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C13H23N3O5/c1-7(2)3-9(14)13(21)16-6-8(17)4-10(16)12(20)15-5-11(18)19/h7-10,17H,3-6,14H2,1-2H3,(H,15,20)(H,18,19)/t8-,9+,10+/m1/s1
InChIKeyAUJQKOOSZDKGJM-UTLUCORTSA-N
XLogP-1.48
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S,4R)-1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid with MolForge

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Related Compounds

1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61158430
2-[[(2S,4R)-1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid
CID 175724370
(2S)-2-[[2-[[(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid
CID 175709456
2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2S)-1-[2-[[(2S,4R)-1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid
CID 175999447
3-amino-4-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-4-oxobutanoic acid
CID 64896319
(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
CID 24838464
(2S,4R)-1-(2-amino-4-carboxybutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64890910
(2S,4R)-1-(2-amino-4-methoxybutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 55259781
(2S)-2-[[2-[[(2S,4R)-4-hydroxy-1-[(2S)-4-methyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanedioic acid
CID 175709443
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18301019
3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18219635
(2S,4R)-1-(2-amino-3-methoxypropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 81088680

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,4R)-1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid (CID 175863437) is 2-[[(2S,4R)-1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,4R)-1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,4R)-1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid is CC(C)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S,4R)-1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is AUJQKOOSZDKGJM-UTLUCORTSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-7(2)3-9(14)13(21)16-6-8(17)4-10(16)12(20)15-5-11(18)19/h7-10,17H,3-6,14H2,1-2H3,(H,15,20)(H,18,19)/t8-,9+,10+/m1/s1.
What are the key properties of 2-[[(2S,4R)-1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid?
2-[[(2S,4R)-1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 301.34 g/mol, XLogP of -1.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4R)-1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 175863437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).