(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid

C15H25N3O7 — CID 118874135

IUPAC(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)O)C(=O)O
InChIInChI=1S/C15H25N3O7/c1-8(2)6-9(13(21)22)16-15(25)17-10(7-19)12(20)18-5-3-4-11(18)14(23)24/h8-11,19H,3-7H2,1-2H3,(H,21,22)(H,23,24)(H2,16,17,25)/t9-,10-,11+/m0/s1
InChIKeyQQMHPLFJRBULSO-GARJFASQSA-N
MW359.38 g/mol
LogP-0.78
Rot. Bonds8

About (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 118874135) has the molecular formula C15H25N3O7 and a molecular weight of 359.38 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID118874135
Molecular FormulaC15H25N3O7
Molecular Weight359.38 g/mol
Exact Mass359.17
IUPAC Name(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)O)C(=O)O
InChIInChI=1S/C15H25N3O7/c1-8(2)6-9(13(21)22)16-15(25)17-10(7-19)12(20)18-5-3-4-11(18)14(23)24/h8-11,19H,3-7H2,1-2H3,(H,21,22)(H,23,24)(H2,16,17,25)/t9-,10-,11+/m0/s1
InChIKeyQQMHPLFJRBULSO-GARJFASQSA-N
XLogP-0.78
TPSA156.27 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 5-0.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 118709853
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 22658275
1-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18236759
1-[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18235671
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18300245
(2S)-2-[[(2S)-3-hydroxy-2-[[(2R)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 57296297
1-[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18485056
1-[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 14539788
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19999732
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 56960027
1-[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18240435
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 16718991

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid (CID 118874135) is (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@H](NC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)O)C(=O)O.
What is the InChIKey of (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QQMHPLFJRBULSO-GARJFASQSA-N. The full InChI is InChI=1S/C15H25N3O7/c1-8(2)6-9(13(21)22)16-15(25)17-10(7-19)12(20)18-5-3-4-11(18)14(23)24/h8-11,19H,3-7H2,1-2H3,(H,21,22)(H,23,24)(H2,16,17,25)/t9-,10-,11+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 359.38 g/mol, XLogP of -0.78, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118874135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).