(3S)-4-(3-acetyloxycarbonyl-2,4-dichlorophenyl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

C29H31Cl2N3O10 — CID 87239696

IUPAC(3S)-4-(3-acetyloxycarbonyl-2,4-dichlorophenyl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESCC(=O)OC(=O)c1c(Cl)ccc(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c1Cl
InChIInChI=1S/C29H31Cl2N3O10/c1-14(2)24(34-29(42)43-13-17-8-6-5-7-9-17)27(40)32-15(3)26(39)33-20(12-21(36)37)25(38)18-10-11-19(30)22(23(18)31)28(41)44-16(4)35/h5-11,14-15,20,24H,12-13H2,1-4H3,(H,32,40)(H,33,39)(H,34,42)(H,36,37)/t15-,20-,24-/m0/s1
InChIKeyNPEBBUIOAIPZEE-CCQPRUGESA-N
MW652.48 g/mol
LogP3.29
Rot. Bonds13

About (3S)-4-(3-acetyloxycarbonyl-2,4-dichlorophenyl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

(3S)-4-(3-acetyloxycarbonyl-2,4-dichlorophenyl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 87239696) has the molecular formula C29H31Cl2N3O10 and a molecular weight of 652.48 g/mol. Its IUPAC name is (3S)-4-(3-acetyloxycarbonyl-2,4-dichlorophenyl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(3-acetyloxycarbonyl-2,4-dichlorophenyl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID87239696
Molecular FormulaC29H31Cl2N3O10
Molecular Weight652.48 g/mol
Exact Mass651.14
IUPAC Name(3S)-4-(3-acetyloxycarbonyl-2,4-dichlorophenyl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESCC(=O)OC(=O)c1c(Cl)ccc(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c1Cl
InChIInChI=1S/C29H31Cl2N3O10/c1-14(2)24(34-29(42)43-13-17-8-6-5-7-9-17)27(40)32-15(3)26(39)33-20(12-21(36)37)25(38)18-10-11-19(30)22(23(18)31)28(41)44-16(4)35/h5-11,14-15,20,24H,12-13H2,1-4H3,(H,32,40)(H,33,39)(H,34,42)(H,36,37)/t15-,20-,24-/m0/s1
InChIKeyNPEBBUIOAIPZEE-CCQPRUGESA-N
XLogP3.29
TPSA194.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.48
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-(fluoromethoxy)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 102069775
[(3S)-5-ethoxy-3-[[(2R)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-2,5-dioxopentyl] 2,6-dichlorobenzoate
CID 10100778
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
4-(4H-imidazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 59901761
4-(4H-imidazol-2-yl)-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 22094338
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1H-imidazol-2-yl)butanoic acid
CID 54482155
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate
CID 26794712
5,7-difluoro-3,9-bis[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4,6,8-trioxoundecanedioic acid
CID 135364565
methyl 5-fluoro-3-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylamino]-4-oxopentanoate
CID 5737

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3-acetyloxycarbonyl-2,4-dichlorophenyl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(3-acetyloxycarbonyl-2,4-dichlorophenyl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 87239696) is (3S)-4-(3-acetyloxycarbonyl-2,4-dichlorophenyl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(3-acetyloxycarbonyl-2,4-dichlorophenyl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(3-acetyloxycarbonyl-2,4-dichlorophenyl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is CC(=O)OC(=O)c1c(Cl)ccc(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c1Cl.
What is the InChIKey of (3S)-4-(3-acetyloxycarbonyl-2,4-dichlorophenyl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is NPEBBUIOAIPZEE-CCQPRUGESA-N. The full InChI is InChI=1S/C29H31Cl2N3O10/c1-14(2)24(34-29(42)43-13-17-8-6-5-7-9-17)27(40)32-15(3)26(39)33-20(12-21(36)37)25(38)18-10-11-19(30)22(23(18)31)28(41)44-16(4)35/h5-11,14-15,20,24H,12-13H2,1-4H3,(H,32,40)(H,33,39)(H,34,42)(H,36,37)/t15-,20-,24-/m0/s1.
What are the key properties of (3S)-4-(3-acetyloxycarbonyl-2,4-dichlorophenyl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
(3S)-4-(3-acetyloxycarbonyl-2,4-dichlorophenyl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 652.48 g/mol, XLogP of 3.29, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-acetyloxycarbonyl-2,4-dichlorophenyl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87239696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).