(3S)-7-(benzoyloxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

C20H28N2O7 — CID 101377580

IUPAC(3S)-7-(benzoyloxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OC(=O)c1ccccc1)CC(=O)O
InChIInChI=1S/C20H28N2O7/c1-20(2,3)29-19(27)22-15(13-16(23)24)11-7-8-12-21-18(26)28-17(25)14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,21,26)(H,22,27)(H,23,24)/t15-/m0/s1
InChIKeySZRJMTQLBHHLAN-HNNXBMFYSA-N
MW408.45 g/mol
LogP3.09
Rot. Bonds9

About (3S)-7-(benzoyloxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

(3S)-7-(benzoyloxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (PubChem CID 101377580) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is (3S)-7-(benzoyloxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.

Molecular Properties

Compound Name(3S)-7-(benzoyloxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
PubChem CID101377580
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name(3S)-7-(benzoyloxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OC(=O)c1ccccc1)CC(=O)O
InChIInChI=1S/C20H28N2O7/c1-20(2,3)29-19(27)22-15(13-16(23)24)11-7-8-12-21-18(26)28-17(25)14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,21,26)(H,22,27)(H,23,24)/t15-/m0/s1
InChIKeySZRJMTQLBHHLAN-HNNXBMFYSA-N
XLogP3.09
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
18-(benzoyloxycarbonylamino)octadecylcarbamoyl benzoate
CID 19994160
benzyl N-[(3S)-1-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-3-yl]carbamate
CID 86625285
benzyl N-[(4S)-6-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate
CID 86624517
3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 91977094
(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid
CID 11329087
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[4-phenyl-2-(2-phenylethyl)butanoyl]amino]pentan-2-yl]carbamate
CID 163992812
benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 165473241
(4-nitrophenyl) N-[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 100940890
[6-(carboxyamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamic acid
CID 135204157
benzyl N-[(2S)-1-iodo-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 135063763
diethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-14-(2-oxo-2-phenylacetyl)hexadecanedioate
CID 139615711

Frequently Asked Questions

What is the IUPAC name of (3S)-7-(benzoyloxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The IUPAC name of (3S)-7-(benzoyloxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (CID 101377580) is (3S)-7-(benzoyloxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.
What is the SMILES notation for (3S)-7-(benzoyloxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The canonical SMILES for (3S)-7-(benzoyloxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OC(=O)c1ccccc1)CC(=O)O.
What is the InChIKey of (3S)-7-(benzoyloxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The InChIKey is SZRJMTQLBHHLAN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N2O7/c1-20(2,3)29-19(27)22-15(13-16(23)24)11-7-8-12-21-18(26)28-17(25)14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,21,26)(H,22,27)(H,23,24)/t15-/m0/s1.
What are the key properties of (3S)-7-(benzoyloxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
(3S)-7-(benzoyloxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid has a molecular weight of 408.45 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(benzoyloxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is sourced from PubChem (CID 101377580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).