(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H23N3O5 — CID 24948616

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

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

(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 24948616) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID24948616
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)CN)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C13H23N3O5/c1-7(2)3-9(15-11(18)5-14)12(19)16-6-8(17)4-10(16)13(20)21/h7-10,17H,3-6,14H2,1-2H3,(H,15,18)(H,20,21)/t8-,9+,10+/m1/s1
InChIKeyABFTZHZVPUMRQZ-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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 24948616) is (2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC(C)C[C@H](NC(=O)CN)C(=O)N1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is ABFTZHZVPUMRQZ-UTLUCORTSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-7(2)3-9(15-11(18)5-14)12(19)16-6-8(17)4-10(16)13(20)21/h7-10,17H,3-6,14H2,1-2H3,(H,15,18)(H,20,21)/t8-,9+,10+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic 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 (2S,4R)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 24948616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).