2-butoxy-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoic acid

C24H37N3O7 — CID 164741002

IUPAC2-butoxy-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoic acid
SMILESCCCCOc1cc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc1C(=O)O
InChIInChI=1S/C24H37N3O7/c1-8-9-12-33-18-13-16(10-11-17(18)22(30)31)26-20(28)15(4)25-21(29)19(14(2)3)27-23(32)34-24(5,6)7/h10-11,13-15,19H,8-9,12H2,1-7H3,(H,25,29)(H,26,28)(H,27,32)(H,30,31)/t15-,19-/m0/s1
InChIKeyOJJUQABHCONUFV-KXBFYZLASA-N
MW479.57 g/mol
LogP3.56
Rot. Bonds11

About 2-butoxy-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoic acid

2-butoxy-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoic acid (PubChem CID 164741002) has the molecular formula C24H37N3O7 and a molecular weight of 479.57 g/mol. Its IUPAC name is 2-butoxy-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-butoxy-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoic acid
PubChem CID164741002
Molecular FormulaC24H37N3O7
Molecular Weight479.57 g/mol
Exact Mass479.26
IUPAC Name2-butoxy-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoic acid
SMILESCCCCOc1cc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc1C(=O)O
InChIInChI=1S/C24H37N3O7/c1-8-9-12-33-18-13-16(10-11-17(18)22(30)31)26-20(28)15(4)25-21(29)19(14(2)3)27-23(32)34-24(5,6)7/h10-11,13-15,19H,8-9,12H2,1-7H3,(H,25,29)(H,26,28)(H,27,32)(H,30,31)/t15-,19-/m0/s1
InChIKeyOJJUQABHCONUFV-KXBFYZLASA-N
XLogP3.56
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164512763
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
tert-butyl N-[(2S)-1-[[(2S)-1-[(4-ethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 167178809
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylhydrazinyl)propan-2-yl]amino]butan-2-yl]carbamate
CID 11047099
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(prop-2-ynylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
CID 130361296
tert-butyl N-[1-(hexan-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 62201361
4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid
CID 175214177
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 102474491
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 14657712
(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 126628742

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoic acid?
The IUPAC name of 2-butoxy-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoic acid (CID 164741002) is 2-butoxy-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoic acid.
What is the SMILES notation for 2-butoxy-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoic acid?
The canonical SMILES for 2-butoxy-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoic acid is CCCCOc1cc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc1C(=O)O.
What is the InChIKey of 2-butoxy-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoic acid?
The InChIKey is OJJUQABHCONUFV-KXBFYZLASA-N. The full InChI is InChI=1S/C24H37N3O7/c1-8-9-12-33-18-13-16(10-11-17(18)22(30)31)26-20(28)15(4)25-21(29)19(14(2)3)27-23(32)34-24(5,6)7/h10-11,13-15,19H,8-9,12H2,1-7H3,(H,25,29)(H,26,28)(H,27,32)(H,30,31)/t15-,19-/m0/s1.
What are the key properties of 2-butoxy-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoic acid?
2-butoxy-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoic acid has a molecular weight of 479.57 g/mol, XLogP of 3.56, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoic acid is sourced from PubChem (CID 164741002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).