benzyl N-[(1R)-2-(butylamino)-1-[3-[(2-chloroacetyl)amino]phenyl]-2-oxoethyl]carbamate

C22H26ClN3O4 — CID 141350707

IUPACbenzyl N-[(1R)-2-(butylamino)-1-[3-[(2-chloroacetyl)amino]phenyl]-2-oxoethyl]carbamate
SMILESCCCCNC(=O)[C@H](NC(=O)OCc1ccccc1)c1cccc(NC(=O)CCl)c1
InChIInChI=1S/C22H26ClN3O4/c1-2-3-12-24-21(28)20(17-10-7-11-18(13-17)25-19(27)14-23)26-22(29)30-15-16-8-5-4-6-9-16/h4-11,13,20H,2-3,12,14-15H2,1H3,(H,24,28)(H,25,27)(H,26,29)/t20-/m1/s1
InChIKeyUYXGWDLAZSBNCH-HXUWFJFHSA-N
MW431.92 g/mol
LogP3.75
Rot. Bonds10

About benzyl N-[(1R)-2-(butylamino)-1-[3-[(2-chloroacetyl)amino]phenyl]-2-oxoethyl]carbamate

benzyl N-[(1R)-2-(butylamino)-1-[3-[(2-chloroacetyl)amino]phenyl]-2-oxoethyl]carbamate (PubChem CID 141350707) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is benzyl N-[(1R)-2-(butylamino)-1-[3-[(2-chloroacetyl)amino]phenyl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-2-(butylamino)-1-[3-[(2-chloroacetyl)amino]phenyl]-2-oxoethyl]carbamate
PubChem CID141350707
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC Namebenzyl N-[(1R)-2-(butylamino)-1-[3-[(2-chloroacetyl)amino]phenyl]-2-oxoethyl]carbamate
SMILESCCCCNC(=O)[C@H](NC(=O)OCc1ccccc1)c1cccc(NC(=O)CCl)c1
InChIInChI=1S/C22H26ClN3O4/c1-2-3-12-24-21(28)20(17-10-7-11-18(13-17)25-19(27)14-23)26-22(29)30-15-16-8-5-4-6-9-16/h4-11,13,20H,2-3,12,14-15H2,1H3,(H,24,28)(H,25,27)(H,26,29)/t20-/m1/s1
InChIKeyUYXGWDLAZSBNCH-HXUWFJFHSA-N
XLogP3.75
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 55837379
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benzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate
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benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
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benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
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(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
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benzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
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benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
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benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-2-(butylamino)-1-[3-[(2-chloroacetyl)amino]phenyl]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[(1R)-2-(butylamino)-1-[3-[(2-chloroacetyl)amino]phenyl]-2-oxoethyl]carbamate (CID 141350707) is benzyl N-[(1R)-2-(butylamino)-1-[3-[(2-chloroacetyl)amino]phenyl]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-2-(butylamino)-1-[3-[(2-chloroacetyl)amino]phenyl]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[(1R)-2-(butylamino)-1-[3-[(2-chloroacetyl)amino]phenyl]-2-oxoethyl]carbamate is CCCCNC(=O)[C@H](NC(=O)OCc1ccccc1)c1cccc(NC(=O)CCl)c1.
What is the InChIKey of benzyl N-[(1R)-2-(butylamino)-1-[3-[(2-chloroacetyl)amino]phenyl]-2-oxoethyl]carbamate?
The InChIKey is UYXGWDLAZSBNCH-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26ClN3O4/c1-2-3-12-24-21(28)20(17-10-7-11-18(13-17)25-19(27)14-23)26-22(29)30-15-16-8-5-4-6-9-16/h4-11,13,20H,2-3,12,14-15H2,1H3,(H,24,28)(H,25,27)(H,26,29)/t20-/m1/s1.
What are the key properties of benzyl N-[(1R)-2-(butylamino)-1-[3-[(2-chloroacetyl)amino]phenyl]-2-oxoethyl]carbamate?
benzyl N-[(1R)-2-(butylamino)-1-[3-[(2-chloroacetyl)amino]phenyl]-2-oxoethyl]carbamate has a molecular weight of 431.92 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-2-(butylamino)-1-[3-[(2-chloroacetyl)amino]phenyl]-2-oxoethyl]carbamate is sourced from PubChem (CID 141350707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).