1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid

C14H17Cl2NO5 — CID 20833192

IUPAC1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(NC(=O)OCc1ccccc1)C(=O)O.O=C(CCl)CCl
InChIInChI=1S/C11H13NO4.C3H4Cl2O/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9;4-1-3(6)2-5/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14);1-2H2
InChIKeyVSGFWDQDXYUVHA-UHFFFAOYSA-N
MW350.20 g/mol
LogP2.42
Rot. Bonds6

About 1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid

1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 20833192) has the molecular formula C14H17Cl2NO5 and a molecular weight of 350.20 g/mol. Its IUPAC name is 1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID20833192
Molecular FormulaC14H17Cl2NO5
Molecular Weight350.20 g/mol
Exact Mass349.05
IUPAC Name1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(NC(=O)OCc1ccccc1)C(=O)O.O=C(CCl)CCl
InChIInChI=1S/C11H13NO4.C3H4Cl2O/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9;4-1-3(6)2-5/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14);1-2H2
InChIKeyVSGFWDQDXYUVHA-UHFFFAOYSA-N
XLogP2.42
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dichloropropan-2-one;(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 170987626
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 118798323
5-chloro-4-oxo-2-[2-[2-(phenylmethoxycarbonylamino)propanoylamino]propanoylamino]pentanoic acid
CID 16760474
benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316
benzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one
CID 157156097
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid (CID 20833192) is 1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid is CC(NC(=O)OCc1ccccc1)C(=O)O.O=C(CCl)CCl.
What is the InChIKey of 1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is VSGFWDQDXYUVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4.C3H4Cl2O/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9;4-1-3(6)2-5/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14);1-2H2.
What are the key properties of 1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid?
1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 350.20 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 20833192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).