(4S)-4-amino-5-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C15H25N3O6 — CID 145455485

IUPAC(4S)-4-amino-5-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIInChI=1S/C15H25N3O6/c1-8(2)12(15(23)24)17-13(21)10-4-3-7-18(10)14(22)9(16)5-6-11(19)20/h8-10,12H,3-7,16H2,1-2H3,(H,17,21)(H,19,20)(H,23,24)/t9-,10-,12-/m0/s1
InChIKeyNNQDRRUXFJYCCJ-NHCYSSNCSA-N
MW343.38 g/mol
LogP-0.61
Rot. Bonds8

About (4S)-4-amino-5-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

(4S)-4-amino-5-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 145455485) has the molecular formula C15H25N3O6 and a molecular weight of 343.38 g/mol. Its IUPAC name is (4S)-4-amino-5-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID145455485
Molecular FormulaC15H25N3O6
Molecular Weight343.38 g/mol
Exact Mass343.17
IUPAC Name(4S)-4-amino-5-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIInChI=1S/C15H25N3O6/c1-8(2)12(15(23)24)17-13(21)10-4-3-7-18(10)14(22)9(16)5-6-11(19)20/h8-10,12H,3-7,16H2,1-2H3,(H,17,21)(H,19,20)(H,23,24)/t9-,10-,12-/m0/s1
InChIKeyNNQDRRUXFJYCCJ-NHCYSSNCSA-N
XLogP-0.61
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 145455485) is (4S)-4-amino-5-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)O)C(=O)O.
What is the InChIKey of (4S)-4-amino-5-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is NNQDRRUXFJYCCJ-NHCYSSNCSA-N. The full InChI is InChI=1S/C15H25N3O6/c1-8(2)12(15(23)24)17-13(21)10-4-3-7-18(10)14(22)9(16)5-6-11(19)20/h8-10,12H,3-7,16H2,1-2H3,(H,17,21)(H,19,20)(H,23,24)/t9-,10-,12-/m0/s1.
What are the key properties of (4S)-4-amino-5-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
(4S)-4-amino-5-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 343.38 g/mol, XLogP of -0.61, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[(2S)-2-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 145455485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).