(4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid

C28H35N3O9 — CID 146630078

IUPAC(4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid
SMILESCOc1cccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C28H35N3O9/c1-28(2,3)40-24(34)16-22(31-27(37)39-17-18-9-6-5-7-10-18)26(36)30-21(13-14-23(32)33)25(35)29-19-11-8-12-20(15-19)38-4/h5-12,15,21-22H,13-14,16-17H2,1-4H3,(H,29,35)(H,30,36)(H,31,37)(H,32,33)/t21-,22-/m0/s1
InChIKeyABTNVHOAJLLVSL-VXKWHMMOSA-N
MW557.60 g/mol
LogP3.01
Rot. Bonds13

About (4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid

(4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid (PubChem CID 146630078) has the molecular formula C28H35N3O9 and a molecular weight of 557.60 g/mol. Its IUPAC name is (4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid
PubChem CID146630078
Molecular FormulaC28H35N3O9
Molecular Weight557.60 g/mol
Exact Mass557.24
IUPAC Name(4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid
SMILESCOc1cccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C28H35N3O9/c1-28(2,3)40-24(34)16-22(31-27(37)39-17-18-9-6-5-7-10-18)26(36)30-21(13-14-23(32)33)25(35)29-19-11-8-12-20(15-19)38-4/h5-12,15,21-22H,13-14,16-17H2,1-4H3,(H,29,35)(H,30,36)(H,31,37)(H,32,33)/t21-,22-/m0/s1
InChIKeyABTNVHOAJLLVSL-VXKWHMMOSA-N
XLogP3.01
TPSA169.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-[3-methoxy-5-(trifluoromethyl)anilino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid
CID 146629909
methyl 5-oxo-5-(3-phenoxyanilino)-4-(phenylmethoxycarbonylamino)pentanoate
CID 70080867
(2R)-5-amino-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 98367462
(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 146629247
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811804
methyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811767
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 14824325
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid (CID 146630078) is (4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid is COc1cccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)c1.
What is the InChIKey of (4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid?
The InChIKey is ABTNVHOAJLLVSL-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H35N3O9/c1-28(2,3)40-24(34)16-22(31-27(37)39-17-18-9-6-5-7-10-18)26(36)30-21(13-14-23(32)33)25(35)29-19-11-8-12-20(15-19)38-4/h5-12,15,21-22H,13-14,16-17H2,1-4H3,(H,29,35)(H,30,36)(H,31,37)(H,32,33)/t21-,22-/m0/s1.
What are the key properties of (4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid?
(4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 557.60 g/mol, XLogP of 3.01, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(3-methoxyanilino)-4-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 146630078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).