[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C23H25N3O5 — CID 7533554

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H25N3O5/c1-15(2)20(26-23(29)30-14-17-8-5-4-6-9-17)22(28)31-16(3)21(27)25-19-11-7-10-18(12-19)13-24/h4-12,15-16,20H,14H2,1-3H3,(H,25,27)(H,26,29)/t16-,20-/m0/s1
InChIKeyKEFOHGMNBDQBPP-JXFKEZNVSA-N
MW423.47 g/mol
LogP3.38
Rot. Bonds8

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 7533554) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID7533554
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H25N3O5/c1-15(2)20(26-23(29)30-14-17-8-5-4-6-9-17)22(28)31-16(3)21(27)25-19-11-7-10-18(12-19)13-24/h4-12,15-16,20H,14H2,1-3H3,(H,25,27)(H,26,29)/t16-,20-/m0/s1
InChIKeyKEFOHGMNBDQBPP-JXFKEZNVSA-N
XLogP3.38
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 78769011
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616983
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3556149
N-(3-cyanophenyl)-2-phenylmethoxypropanamide
CID 43187553
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937732
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 7749943
(2S)-N-(3-cyanophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 8927212
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 7571922
(2R)-N-(3-cyanophenyl)-2-(4-phenylmethoxyphenoxy)propanamide
CID 7950503
benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 9209593
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772708
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 7533554) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is KEFOHGMNBDQBPP-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-15(2)20(26-23(29)30-14-17-8-5-4-6-9-17)22(28)31-16(3)21(27)25-19-11-7-10-18(12-19)13-24/h4-12,15-16,20H,14H2,1-3H3,(H,25,27)(H,26,29)/t16-,20-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 423.47 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 7533554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).