[(2S)-2-[(2-chloroacetyl)amino]-3-methylbutyl] 2-chloroacetate

C9H15Cl2NO3 — CID 44889096

IUPAC[(2S)-2-[(2-chloroacetyl)amino]-3-methylbutyl] 2-chloroacetate
SMILESCC(C)[C@@H](COC(=O)CCl)NC(=O)CCl
InChIInChI=1S/C9H15Cl2NO3/c1-6(2)7(12-8(13)3-10)5-15-9(14)4-11/h6-7H,3-5H2,1-2H3,(H,12,13)/t7-/m1/s1
InChIKeyHWCXGRBZIMIVCO-SSDOTTSWSA-N
MW256.13 g/mol
LogP1.15
Rot. Bonds6

About [(2S)-2-[(2-chloroacetyl)amino]-3-methylbutyl] 2-chloroacetate

[(2S)-2-[(2-chloroacetyl)amino]-3-methylbutyl] 2-chloroacetate (PubChem CID 44889096) has the molecular formula C9H15Cl2NO3 and a molecular weight of 256.13 g/mol. Its IUPAC name is [(2S)-2-[(2-chloroacetyl)amino]-3-methylbutyl] 2-chloroacetate.

Molecular Properties

Compound Name[(2S)-2-[(2-chloroacetyl)amino]-3-methylbutyl] 2-chloroacetate
PubChem CID44889096
Molecular FormulaC9H15Cl2NO3
Molecular Weight256.13 g/mol
Exact Mass255.04
IUPAC Name[(2S)-2-[(2-chloroacetyl)amino]-3-methylbutyl] 2-chloroacetate
SMILESCC(C)[C@@H](COC(=O)CCl)NC(=O)CCl
InChIInChI=1S/C9H15Cl2NO3/c1-6(2)7(12-8(13)3-10)5-15-9(14)4-11/h6-7H,3-5H2,1-2H3,(H,12,13)/t7-/m1/s1
InChIKeyHWCXGRBZIMIVCO-SSDOTTSWSA-N
XLogP1.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79249423
2-chloro-N-(1-hydroxy-4-methylpentan-3-yl)acetamide
CID 103881700
[3-methyl-2-(pent-4-enoylamino)butyl] hex-5-enoate
CID 134886921
2-chloro-N-[1-[2-[(2-chloroacetyl)amino]propoxy]propan-2-yl]acetamide
CID 162712779
2-chloro-N-[1-[1-[(2-chloroacetyl)amino]ethoxy]ethyl]acetamide
CID 88772839
1-O-ethyl 4-O-[3-methyl-2-(propanoylamino)butyl] (E)-but-2-enedioate
CID 126492306
2-methoxy-N-(1-methoxy-3-methylbutan-2-yl)acetamide
CID 65053483
2-chloro-N-[4-[(2-chloroacetyl)amino]pentan-2-yl]acetamide
CID 87981003
2-chloro-N-[(2S)-4-hydroxybutan-2-yl]acetamide
CID 155389000
2-chloro-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 55298424
2-[2-[2-(2-chloroacetyl)oxypropoxy]propoxy]propyl 2-chloroacetate
CID 118067128
methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate
CID 14260838

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-chloroacetyl)amino]-3-methylbutyl] 2-chloroacetate?
The IUPAC name of [(2S)-2-[(2-chloroacetyl)amino]-3-methylbutyl] 2-chloroacetate (CID 44889096) is [(2S)-2-[(2-chloroacetyl)amino]-3-methylbutyl] 2-chloroacetate.
What is the SMILES notation for [(2S)-2-[(2-chloroacetyl)amino]-3-methylbutyl] 2-chloroacetate?
The canonical SMILES for [(2S)-2-[(2-chloroacetyl)amino]-3-methylbutyl] 2-chloroacetate is CC(C)[C@@H](COC(=O)CCl)NC(=O)CCl.
What is the InChIKey of [(2S)-2-[(2-chloroacetyl)amino]-3-methylbutyl] 2-chloroacetate?
The InChIKey is HWCXGRBZIMIVCO-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15Cl2NO3/c1-6(2)7(12-8(13)3-10)5-15-9(14)4-11/h6-7H,3-5H2,1-2H3,(H,12,13)/t7-/m1/s1.
What are the key properties of [(2S)-2-[(2-chloroacetyl)amino]-3-methylbutyl] 2-chloroacetate?
[(2S)-2-[(2-chloroacetyl)amino]-3-methylbutyl] 2-chloroacetate has a molecular weight of 256.13 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2-chloroacetyl)amino]-3-methylbutyl] 2-chloroacetate is sourced from PubChem (CID 44889096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).