(3S)-3-[(3-chloro-4-propoxybenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butaneperoxoic acid

C25H31ClN2O7 — CID 58001931

IUPAC(3S)-3-[(3-chloro-4-propoxybenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butaneperoxoic acid
SMILESCCCOc1ccc(C(=O)N[C@H](CC(=O)OO)Cc2ccc(NC(=O)OC(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C25H31ClN2O7/c1-5-12-33-21-11-8-17(14-20(21)26)23(30)27-19(15-22(29)35-32)13-16-6-9-18(10-7-16)28-24(31)34-25(2,3)4/h6-11,14,19,32H,5,12-13,15H2,1-4H3,(H,27,30)(H,28,31)/t19-/m0/s1
InChIKeyVZMVBOBOBGQHLE-IBGZPJMESA-N
MW506.98 g/mol
LogP5.22
Rot. Bonds10

About (3S)-3-[(3-chloro-4-propoxybenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butaneperoxoic acid

(3S)-3-[(3-chloro-4-propoxybenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butaneperoxoic acid (PubChem CID 58001931) has the molecular formula C25H31ClN2O7 and a molecular weight of 506.98 g/mol. Its IUPAC name is (3S)-3-[(3-chloro-4-propoxybenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butaneperoxoic acid.

Molecular Properties

Compound Name(3S)-3-[(3-chloro-4-propoxybenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butaneperoxoic acid
PubChem CID58001931
Molecular FormulaC25H31ClN2O7
Molecular Weight506.98 g/mol
Exact Mass506.18
IUPAC Name(3S)-3-[(3-chloro-4-propoxybenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butaneperoxoic acid
SMILESCCCOc1ccc(C(=O)N[C@H](CC(=O)OO)Cc2ccc(NC(=O)OC(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C25H31ClN2O7/c1-5-12-33-21-11-8-17(14-20(21)26)23(30)27-19(15-22(29)35-32)13-16-6-9-18(10-7-16)28-24(31)34-25(2,3)4/h6-11,14,19,32H,5,12-13,15H2,1-4H3,(H,27,30)(H,28,31)/t19-/m0/s1
InChIKeyVZMVBOBOBGQHLE-IBGZPJMESA-N
XLogP5.22
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.98
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[(3-chloro-4-propoxybenzoyl)amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl] hydrogen carbonate
CID 67477303
N-[(2S)-1-(4-aminophenyl)-4-oxobutan-2-yl]-3-chloro-4-propoxybenzamide
CID 89134981
N-[(2S)-1-[4-(4-tert-butyl-4,5-dihydroimidazol-1-yl)phenyl]-3-hydroxypropan-2-yl]-3-chloro-4-propoxybenzamide
CID 70908519
tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate
CID 163546426
tert-butyl N-[4-(1-methoxypropan-2-ylcarbamoyl)phenyl]carbamate
CID 45351440
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3-chloro-4-ethoxybenzamide
CID 15991907
3-amino-N-(3-chloro-4-propoxyphenyl)-2,2-dimethylpropanamide
CID 81489388
tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326
tert-butyl N-[4-[(2-butoxy-5-methoxyphenyl)carbamoyl]phenyl]carbamate
CID 35363555
2-amino-N-(3-chloro-4-propoxyphenyl)-2-methylpropanamide
CID 61266597
tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
CID 114302920
N-(3-chloro-4-propoxyphenyl)benzamide
CID 47311781

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-chloro-4-propoxybenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butaneperoxoic acid?
The IUPAC name of (3S)-3-[(3-chloro-4-propoxybenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butaneperoxoic acid (CID 58001931) is (3S)-3-[(3-chloro-4-propoxybenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butaneperoxoic acid.
What is the SMILES notation for (3S)-3-[(3-chloro-4-propoxybenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butaneperoxoic acid?
The canonical SMILES for (3S)-3-[(3-chloro-4-propoxybenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butaneperoxoic acid is CCCOc1ccc(C(=O)N[C@H](CC(=O)OO)Cc2ccc(NC(=O)OC(C)(C)C)cc2)cc1Cl.
What is the InChIKey of (3S)-3-[(3-chloro-4-propoxybenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butaneperoxoic acid?
The InChIKey is VZMVBOBOBGQHLE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31ClN2O7/c1-5-12-33-21-11-8-17(14-20(21)26)23(30)27-19(15-22(29)35-32)13-16-6-9-18(10-7-16)28-24(31)34-25(2,3)4/h6-11,14,19,32H,5,12-13,15H2,1-4H3,(H,27,30)(H,28,31)/t19-/m0/s1.
What are the key properties of (3S)-3-[(3-chloro-4-propoxybenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butaneperoxoic acid?
(3S)-3-[(3-chloro-4-propoxybenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butaneperoxoic acid has a molecular weight of 506.98 g/mol, XLogP of 5.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-chloro-4-propoxybenzoyl)amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butaneperoxoic acid is sourced from PubChem (CID 58001931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).