acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid

C13H16ClNO5 — CID 71437616

IUPACacetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(=O)Cl.CC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO4.C2H3ClO/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9;1-2(3)4/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14);1H3
InChIKeyUQNFQHKQLQNXOO-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.16
Rot. Bonds4

About acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid

acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 71437616) has the molecular formula C13H16ClNO5 and a molecular weight of 301.73 g/mol. Its IUPAC name is acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Nameacetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID71437616
Molecular FormulaC13H16ClNO5
Molecular Weight301.73 g/mol
Exact Mass301.07
IUPAC Nameacetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(=O)Cl.CC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO4.C2H3ClO/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9;1-2(3)4/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14);1H3
InChIKeyUQNFQHKQLQNXOO-UHFFFAOYSA-N
XLogP2.16
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid
CID 20833192
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
1,3-dichloropropan-2-one;(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 170987626
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid
CID 90066967
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 58773464

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid (CID 71437616) is acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid is CC(=O)Cl.CC(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is UQNFQHKQLQNXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4.C2H3ClO/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9;1-2(3)4/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14);1H3.
What are the key properties of acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid?
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 301.73 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 71437616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).