3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[[1-oxo-1-(phenacylamino)-3-phenylpropan-2-yl]amino]butanoic acid

C26H31N3O7 — CID 53462297

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[[1-oxo-1-(phenacylamino)-3-phenylpropan-2-yl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)c1ccccc1
InChIInChI=1S/C26H31N3O7/c1-26(2,3)36-25(35)29-20(15-22(31)32)24(34)28-19(14-17-10-6-4-7-11-17)23(33)27-16-21(30)18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32)
InChIKeyKANKYQLSSLXILV-UHFFFAOYSA-N
MW497.55 g/mol
LogP2.08
Rot. Bonds11

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[[1-oxo-1-(phenacylamino)-3-phenylpropan-2-yl]amino]butanoic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[[1-oxo-1-(phenacylamino)-3-phenylpropan-2-yl]amino]butanoic acid (PubChem CID 53462297) has the molecular formula C26H31N3O7 and a molecular weight of 497.55 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[[1-oxo-1-(phenacylamino)-3-phenylpropan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[[1-oxo-1-(phenacylamino)-3-phenylpropan-2-yl]amino]butanoic acid
PubChem CID53462297
Molecular FormulaC26H31N3O7
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[[1-oxo-1-(phenacylamino)-3-phenylpropan-2-yl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)c1ccccc1
InChIInChI=1S/C26H31N3O7/c1-26(2,3)36-25(35)29-20(15-22(31)32)24(34)28-19(14-17-10-6-4-7-11-17)23(33)27-16-21(30)18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32)
InChIKeyKANKYQLSSLXILV-UHFFFAOYSA-N
XLogP2.08
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[[1-oxo-1-(phenacylamino)-3-phenylpropan-2-yl]amino]butanoic acid with MolForge

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Related Compounds

2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 7014898
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 21148026
tert-butyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155559004
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15929386
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[[1-oxo-1-(phenacylamino)-3-phenylpropan-2-yl]amino]butanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[[1-oxo-1-(phenacylamino)-3-phenylpropan-2-yl]amino]butanoic acid (CID 53462297) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[[1-oxo-1-(phenacylamino)-3-phenylpropan-2-yl]amino]butanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[[1-oxo-1-(phenacylamino)-3-phenylpropan-2-yl]amino]butanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[[1-oxo-1-(phenacylamino)-3-phenylpropan-2-yl]amino]butanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)c1ccccc1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[[1-oxo-1-(phenacylamino)-3-phenylpropan-2-yl]amino]butanoic acid?
The InChIKey is KANKYQLSSLXILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O7/c1-26(2,3)36-25(35)29-20(15-22(31)32)24(34)28-19(14-17-10-6-4-7-11-17)23(33)27-16-21(30)18-12-8-5-9-13-18/h4-13,19-20H,14-16H2,1-3H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[[1-oxo-1-(phenacylamino)-3-phenylpropan-2-yl]amino]butanoic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[[1-oxo-1-(phenacylamino)-3-phenylpropan-2-yl]amino]butanoic acid has a molecular weight of 497.55 g/mol, XLogP of 2.08, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[[1-oxo-1-(phenacylamino)-3-phenylpropan-2-yl]amino]butanoic acid is sourced from PubChem (CID 53462297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).