(2S)-3-(2,6-dichloro-4-phenylanilino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoic acid

C21H22Cl2N2O5 — CID 157035775

IUPAC(2S)-3-(2,6-dichloro-4-phenylanilino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)NC[C@H](C(=O)O)C(=O)Nc1c(Cl)cc(-c2ccccc2)cc1Cl
InChIInChI=1S/C21H22Cl2N2O5/c1-21(2,3)30-20(29)24-11-14(19(27)28)18(26)25-17-15(22)9-13(10-16(17)23)12-7-5-4-6-8-12/h4-10,14H,11H2,1-3H3,(H,24,29)(H,25,26)(H,27,28)/t14-/m0/s1
InChIKeyCJUVHMUFSLMQBQ-AWEZNQCLSA-N
MW453.32 g/mol
LogP4.82
Rot. Bonds6

About (2S)-3-(2,6-dichloro-4-phenylanilino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoic acid

(2S)-3-(2,6-dichloro-4-phenylanilino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoic acid (PubChem CID 157035775) has the molecular formula C21H22Cl2N2O5 and a molecular weight of 453.32 g/mol. Its IUPAC name is (2S)-3-(2,6-dichloro-4-phenylanilino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,6-dichloro-4-phenylanilino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoic acid
PubChem CID157035775
Molecular FormulaC21H22Cl2N2O5
Molecular Weight453.32 g/mol
Exact Mass452.09
IUPAC Name(2S)-3-(2,6-dichloro-4-phenylanilino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)NC[C@H](C(=O)O)C(=O)Nc1c(Cl)cc(-c2ccccc2)cc1Cl
InChIInChI=1S/C21H22Cl2N2O5/c1-21(2,3)30-20(29)24-11-14(19(27)28)18(26)25-17-15(22)9-13(10-16(17)23)12-7-5-4-6-8-12/h4-10,14H,11H2,1-3H3,(H,24,29)(H,25,26)(H,27,28)/t14-/m0/s1
InChIKeyCJUVHMUFSLMQBQ-AWEZNQCLSA-N
XLogP4.82
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[[[2-[[3-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]benzoyl]-methylamino]acetyl]amino]methyl]-3-(2,6-dichloro-4-phenylanilino)-3-oxopropanoate
CID 166070412
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)butanoic acid
CID 175539402
tert-butyl N-[(2S)-2-[[(1S)-1-(4-phenylphenyl)ethyl]amino]propyl]carbamate
CID 70806696
tert-butyl N-[2-(2,4,6-trichloroanilino)propyl]carbamate
CID 103387727
4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66996981
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
tert-butyl N-[(2R)-2-amino-2-(2-chlorophenyl)ethyl]carbamate
CID 51601253
tert-butyl N-[(3-fluoro-5-phenylphenyl)methyl]carbamate
CID 151221756
2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156757857
ethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 158525493
tert-butyl N-[2-[2-(2-chlorophenyl)ethylcarbamoylamino]ethyl]carbamate
CID 108864598
(2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 57312616

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,6-dichloro-4-phenylanilino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoic acid?
The IUPAC name of (2S)-3-(2,6-dichloro-4-phenylanilino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoic acid (CID 157035775) is (2S)-3-(2,6-dichloro-4-phenylanilino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoic acid.
What is the SMILES notation for (2S)-3-(2,6-dichloro-4-phenylanilino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoic acid?
The canonical SMILES for (2S)-3-(2,6-dichloro-4-phenylanilino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoic acid is CC(C)(C)OC(=O)NC[C@H](C(=O)O)C(=O)Nc1c(Cl)cc(-c2ccccc2)cc1Cl.
What is the InChIKey of (2S)-3-(2,6-dichloro-4-phenylanilino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoic acid?
The InChIKey is CJUVHMUFSLMQBQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5/c1-21(2,3)30-20(29)24-11-14(19(27)28)18(26)25-17-15(22)9-13(10-16(17)23)12-7-5-4-6-8-12/h4-10,14H,11H2,1-3H3,(H,24,29)(H,25,26)(H,27,28)/t14-/m0/s1.
What are the key properties of (2S)-3-(2,6-dichloro-4-phenylanilino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoic acid?
(2S)-3-(2,6-dichloro-4-phenylanilino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoic acid has a molecular weight of 453.32 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,6-dichloro-4-phenylanilino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoic acid is sourced from PubChem (CID 157035775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).