(2S)-N-(1-chloro-4-methyl-2-oxopentan-3-yl)-2-formamidopropanamide

C10H17ClN2O3 — CID 89055024

IUPAC(2S)-N-(1-chloro-4-methyl-2-oxopentan-3-yl)-2-formamidopropanamide
SMILESCC(C)C(NC(=O)[C@H](C)NC=O)C(=O)CCl
InChIInChI=1S/C10H17ClN2O3/c1-6(2)9(8(15)4-11)13-10(16)7(3)12-5-14/h5-7,9H,4H2,1-3H3,(H,12,14)(H,13,16)/t7-,9?/m0/s1
InChIKeyDDINZWVTVHBJRO-JAVCKPHESA-N
MW248.71 g/mol
LogP0.07
Rot. Bonds7

About (2S)-N-(1-chloro-4-methyl-2-oxopentan-3-yl)-2-formamidopropanamide

(2S)-N-(1-chloro-4-methyl-2-oxopentan-3-yl)-2-formamidopropanamide (PubChem CID 89055024) has the molecular formula C10H17ClN2O3 and a molecular weight of 248.71 g/mol. Its IUPAC name is (2S)-N-(1-chloro-4-methyl-2-oxopentan-3-yl)-2-formamidopropanamide.

Molecular Properties

Compound Name(2S)-N-(1-chloro-4-methyl-2-oxopentan-3-yl)-2-formamidopropanamide
PubChem CID89055024
Molecular FormulaC10H17ClN2O3
Molecular Weight248.71 g/mol
Exact Mass248.09
IUPAC Name(2S)-N-(1-chloro-4-methyl-2-oxopentan-3-yl)-2-formamidopropanamide
SMILESCC(C)C(NC(=O)[C@H](C)NC=O)C(=O)CCl
InChIInChI=1S/C10H17ClN2O3/c1-6(2)9(8(15)4-11)13-10(16)7(3)12-5-14/h5-7,9H,4H2,1-3H3,(H,12,14)(H,13,16)/t7-,9?/m0/s1
InChIKeyDDINZWVTVHBJRO-JAVCKPHESA-N
XLogP0.07
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-chloro-4-methyl-2-oxopentan-3-yl)-2-formamidopropanamide?
The IUPAC name of (2S)-N-(1-chloro-4-methyl-2-oxopentan-3-yl)-2-formamidopropanamide (CID 89055024) is (2S)-N-(1-chloro-4-methyl-2-oxopentan-3-yl)-2-formamidopropanamide.
What is the SMILES notation for (2S)-N-(1-chloro-4-methyl-2-oxopentan-3-yl)-2-formamidopropanamide?
The canonical SMILES for (2S)-N-(1-chloro-4-methyl-2-oxopentan-3-yl)-2-formamidopropanamide is CC(C)C(NC(=O)[C@H](C)NC=O)C(=O)CCl.
What is the InChIKey of (2S)-N-(1-chloro-4-methyl-2-oxopentan-3-yl)-2-formamidopropanamide?
The InChIKey is DDINZWVTVHBJRO-JAVCKPHESA-N. The full InChI is InChI=1S/C10H17ClN2O3/c1-6(2)9(8(15)4-11)13-10(16)7(3)12-5-14/h5-7,9H,4H2,1-3H3,(H,12,14)(H,13,16)/t7-,9?/m0/s1.
What are the key properties of (2S)-N-(1-chloro-4-methyl-2-oxopentan-3-yl)-2-formamidopropanamide?
(2S)-N-(1-chloro-4-methyl-2-oxopentan-3-yl)-2-formamidopropanamide has a molecular weight of 248.71 g/mol, XLogP of 0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-chloro-4-methyl-2-oxopentan-3-yl)-2-formamidopropanamide is sourced from PubChem (CID 89055024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).