(2S)-2-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-3-hydroxypentanedioic acid

C14H22N2O7 — CID 174901808

IUPAC(2S)-2-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-3-hydroxypentanedioic acid
SMILESCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(O)CC(=O)O
InChIInChI=1S/C14H22N2O7/c1-2-4-10(18)16-6-3-5-8(16)13(21)15-12(14(22)23)9(17)7-11(19)20/h8-9,12,17H,2-7H2,1H3,(H,15,21)(H,19,20)(H,22,23)/t8-,9?,12-/m0/s1
InChIKeyKJNKGXVCHRMKOD-OYGLUPDLSA-N
MW330.34 g/mol
LogP-0.82
Rot. Bonds8

About (2S)-2-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-3-hydroxypentanedioic acid

(2S)-2-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-3-hydroxypentanedioic acid (PubChem CID 174901808) has the molecular formula C14H22N2O7 and a molecular weight of 330.34 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-3-hydroxypentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-3-hydroxypentanedioic acid
PubChem CID174901808
Molecular FormulaC14H22N2O7
Molecular Weight330.34 g/mol
Exact Mass330.14
IUPAC Name(2S)-2-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-3-hydroxypentanedioic acid
SMILESCCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(O)CC(=O)O
InChIInChI=1S/C14H22N2O7/c1-2-4-10(18)16-6-3-5-8(16)13(21)15-12(14(22)23)9(17)7-11(19)20/h8-9,12,17H,2-7H2,1H3,(H,15,21)(H,19,20)(H,22,23)/t8-,9?,12-/m0/s1
InChIKeyKJNKGXVCHRMKOD-OYGLUPDLSA-N
XLogP-0.82
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-butanoylpiperidine-2-carbonyl)amino]butanoic acid
CID 119221180
1-butanoyl-N-methylpyrrolidine-2-carboxamide
CID 61060939
(2R)-2-[[(2S)-1-butanoylpiperidine-2-carbonyl]amino]pentanoic acid
CID 97338754
(2S)-1-butanoyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 142833452
(E)-2-[(1-butanoylpiperidine-2-carbonyl)amino]hex-4-enoic acid
CID 120692821
(2S,3S)-2-[[(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 67058654
(2R)-1-butanoyl-N-[(2S)-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 94033051
2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18235648
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18490438
2-[[1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18490537
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
3-[(2-amino-3-methylpentanoyl)amino]-4-[2-[(1-carboxy-2-hydroxypropyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18502098

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-3-hydroxypentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-3-hydroxypentanedioic acid (CID 174901808) is (2S)-2-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-3-hydroxypentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-3-hydroxypentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-3-hydroxypentanedioic acid is CCCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(O)CC(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-3-hydroxypentanedioic acid?
The InChIKey is KJNKGXVCHRMKOD-OYGLUPDLSA-N. The full InChI is InChI=1S/C14H22N2O7/c1-2-4-10(18)16-6-3-5-8(16)13(21)15-12(14(22)23)9(17)7-11(19)20/h8-9,12,17H,2-7H2,1H3,(H,15,21)(H,19,20)(H,22,23)/t8-,9?,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-3-hydroxypentanedioic acid?
(2S)-2-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-3-hydroxypentanedioic acid has a molecular weight of 330.34 g/mol, XLogP of -0.82, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-3-hydroxypentanedioic acid is sourced from PubChem (CID 174901808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).