(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;pyrrolidine-2-carboxylic acid

C15H26N2O7 — CID 69350419

IUPAC(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)CC(=O)C(=O)O.O=C(O)C1CCCN1
InChIInChI=1S/C10H17NO5.C5H9NO2/c1-6(2)4-7(9(13)14)11(3)5-8(12)10(15)16;7-5(8)4-2-1-3-6-4/h6-7H,4-5H2,1-3H3,(H,13,14)(H,15,16);4,6H,1-3H2,(H,7,8)/t7-;/m0./s1
InChIKeyXXHGUQMOBFWHMW-FJXQXJEOSA-N
MW346.38 g/mol
LogP-0.11
Rot. Bonds8

About (2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;pyrrolidine-2-carboxylic acid

(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;pyrrolidine-2-carboxylic acid (PubChem CID 69350419) has the molecular formula C15H26N2O7 and a molecular weight of 346.38 g/mol. Its IUPAC name is (2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;pyrrolidine-2-carboxylic acid
PubChem CID69350419
Molecular FormulaC15H26N2O7
Molecular Weight346.38 g/mol
Exact Mass346.17
IUPAC Name(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)CC(=O)C(=O)O.O=C(O)C1CCCN1
InChIInChI=1S/C10H17NO5.C5H9NO2/c1-6(2)4-7(9(13)14)11(3)5-8(12)10(15)16;7-5(8)4-2-1-3-6-4/h6-7H,4-5H2,1-3H3,(H,13,14)(H,15,16);4,6H,1-3H2,(H,7,8)/t7-;/m0./s1
InChIKeyXXHGUQMOBFWHMW-FJXQXJEOSA-N
XLogP-0.11
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-carboxy-2-hydroxyethyl)-methylamino]-4-methylpentanoic acid;(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)
CID 67429539
(2S)-2-amino-4-methylpentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 66790467
(2S)-4-methyl-2-(methylamino)pentanoic acid;2-oxopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 160617096
(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-pyrrolidine-2-carboxylic acid)
CID 70209240
(2S)-4-hydroxy-2-[methyl(propyl)amino]butanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 161376818
2-[(2-aminoacetyl)-(pyrrolidine-2-carbonyl)amino]-4-methylpentanoic acid
CID 70411878
(2S)-2-aminopropanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 22825802
hydrogen peroxide;(2S)-pyrrolidine-2-carboxylic acid
CID 158114560
pyrrolidine-2-carboxylic acid
CID 614
(213C)azolidine-2-carboxylic acid
CID 10290769
argon;(2S)-pyrrolidine-2-carboxylic acid
CID 160825816
methanethiol;pyrrolidine-2-carboxylic acid
CID 156719137

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;pyrrolidine-2-carboxylic acid (CID 69350419) is (2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;pyrrolidine-2-carboxylic acid is CC(C)C[C@@H](C(=O)O)N(C)CC(=O)C(=O)O.O=C(O)C1CCCN1.
What is the InChIKey of (2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;pyrrolidine-2-carboxylic acid?
The InChIKey is XXHGUQMOBFWHMW-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H17NO5.C5H9NO2/c1-6(2)4-7(9(13)14)11(3)5-8(12)10(15)16;7-5(8)4-2-1-3-6-4/h6-7H,4-5H2,1-3H3,(H,13,14)(H,15,16);4,6H,1-3H2,(H,7,8)/t7-;/m0./s1.
What are the key properties of (2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;pyrrolidine-2-carboxylic acid?
(2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;pyrrolidine-2-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of -0.11, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-carboxy-2-oxoethyl)-methylamino]-4-methylpentanoic acid;pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69350419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).