(4S)-4-amino-5,7-dioxoheptanamide

C7H12N2O3 — CID 57050149

IUPAC(4S)-4-amino-5,7-dioxoheptanamide
SMILESNC(=O)CC[C@H](N)C(=O)CC=O
InChIInChI=1S/C7H12N2O3/c8-5(1-2-7(9)12)6(11)3-4-10/h4-5H,1-3,8H2,(H2,9,12)/t5-/m0/s1
InChIKeyXMYQDCARFMXCAI-YFKPBYRVSA-N
MW172.18 g/mol
LogP-1.26
Rot. Bonds6

About (4S)-4-amino-5,7-dioxoheptanamide

(4S)-4-amino-5,7-dioxoheptanamide (PubChem CID 57050149) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is (4S)-4-amino-5,7-dioxoheptanamide.

Molecular Properties

Compound Name(4S)-4-amino-5,7-dioxoheptanamide
PubChem CID57050149
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name(4S)-4-amino-5,7-dioxoheptanamide
SMILESNC(=O)CC[C@H](N)C(=O)CC=O
InChIInChI=1S/C7H12N2O3/c8-5(1-2-7(9)12)6(11)3-4-10/h4-5H,1-3,8H2,(H2,9,12)/t5-/m0/s1
InChIKeyXMYQDCARFMXCAI-YFKPBYRVSA-N
XLogP-1.26
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5,7-dioxoheptanamide?
The IUPAC name of (4S)-4-amino-5,7-dioxoheptanamide (CID 57050149) is (4S)-4-amino-5,7-dioxoheptanamide.
What is the SMILES notation for (4S)-4-amino-5,7-dioxoheptanamide?
The canonical SMILES for (4S)-4-amino-5,7-dioxoheptanamide is NC(=O)CC[C@H](N)C(=O)CC=O.
What is the InChIKey of (4S)-4-amino-5,7-dioxoheptanamide?
The InChIKey is XMYQDCARFMXCAI-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12N2O3/c8-5(1-2-7(9)12)6(11)3-4-10/h4-5H,1-3,8H2,(H2,9,12)/t5-/m0/s1.
What are the key properties of (4S)-4-amino-5,7-dioxoheptanamide?
(4S)-4-amino-5,7-dioxoheptanamide has a molecular weight of 172.18 g/mol, XLogP of -1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5,7-dioxoheptanamide is sourced from PubChem (CID 57050149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).