(4S)-4-(2,5-dioxopyrrol-1-yl)-5-(propan-2-ylamino)pentanoic acid

C12H18N2O4 — CID 150438988

IUPAC(4S)-4-(2,5-dioxopyrrol-1-yl)-5-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC[C@H](CCC(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C12H18N2O4/c1-8(2)13-7-9(3-6-12(17)18)14-10(15)4-5-11(14)16/h4-5,8-9,13H,3,6-7H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyHLJBXSDEJZZSTL-VIFPVBQESA-N
MW254.29 g/mol
LogP0.14
Rot. Bonds7

About (4S)-4-(2,5-dioxopyrrol-1-yl)-5-(propan-2-ylamino)pentanoic acid

(4S)-4-(2,5-dioxopyrrol-1-yl)-5-(propan-2-ylamino)pentanoic acid (PubChem CID 150438988) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (4S)-4-(2,5-dioxopyrrol-1-yl)-5-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-(2,5-dioxopyrrol-1-yl)-5-(propan-2-ylamino)pentanoic acid
PubChem CID150438988
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(4S)-4-(2,5-dioxopyrrol-1-yl)-5-(propan-2-ylamino)pentanoic acid
SMILESCC(C)NC[C@H](CCC(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C12H18N2O4/c1-8(2)13-7-9(3-6-12(17)18)14-10(15)4-5-11(14)16/h4-5,8-9,13H,3,6-7H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyHLJBXSDEJZZSTL-VIFPVBQESA-N
XLogP0.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,5-dioxopyrrol-1-yl)-5-(propan-2-ylamino)pentanoic acid?
The IUPAC name of (4S)-4-(2,5-dioxopyrrol-1-yl)-5-(propan-2-ylamino)pentanoic acid (CID 150438988) is (4S)-4-(2,5-dioxopyrrol-1-yl)-5-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for (4S)-4-(2,5-dioxopyrrol-1-yl)-5-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for (4S)-4-(2,5-dioxopyrrol-1-yl)-5-(propan-2-ylamino)pentanoic acid is CC(C)NC[C@H](CCC(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of (4S)-4-(2,5-dioxopyrrol-1-yl)-5-(propan-2-ylamino)pentanoic acid?
The InChIKey is HLJBXSDEJZZSTL-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8(2)13-7-9(3-6-12(17)18)14-10(15)4-5-11(14)16/h4-5,8-9,13H,3,6-7H2,1-2H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (4S)-4-(2,5-dioxopyrrol-1-yl)-5-(propan-2-ylamino)pentanoic acid?
(4S)-4-(2,5-dioxopyrrol-1-yl)-5-(propan-2-ylamino)pentanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,5-dioxopyrrol-1-yl)-5-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 150438988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).