(3S)-4-(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C24H28N2O7 — CID 90775589

IUPAC(3S)-4-(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)(C)OC(=O)CN(C(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H28N2O7/c1-24(2,3)33-21(29)15-26(18-12-8-5-9-13-18)22(30)19(14-20(27)28)25-23(31)32-16-17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3,(H,25,31)(H,27,28)/t19-/m0/s1
InChIKeyWSNRRNINSHXTFJ-IBGZPJMESA-N
MW456.50 g/mol
LogP3.13
Rot. Bonds9

About (3S)-4-(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

(3S)-4-(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 90775589) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is (3S)-4-(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-4-(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID90775589
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Name(3S)-4-(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)(C)OC(=O)CN(C(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C24H28N2O7/c1-24(2,3)33-21(29)15-26(18-12-8-5-9-13-18)22(30)19(14-20(27)28)25-23(31)32-16-17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3,(H,25,31)(H,27,28)/t19-/m0/s1
InChIKeyWSNRRNINSHXTFJ-IBGZPJMESA-N
XLogP3.13
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-4-(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid with MolForge

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Related Compounds

(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 22134570
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1-(phenylmethoxycarbonylamino)propan-2-yl]amino]acetate
CID 23510759
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-(phenylmethoxycarbonylamino)propyl]amino]acetate
CID 67664048
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (3S)-4-(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 90775589) is (3S)-4-(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (3S)-4-(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (3S)-4-(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is CC(C)(C)OC(=O)CN(C(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of (3S)-4-(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is WSNRRNINSHXTFJ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N2O7/c1-24(2,3)33-21(29)15-26(18-12-8-5-9-13-18)22(30)19(14-20(27)28)25-23(31)32-16-17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3,(H,25,31)(H,27,28)/t19-/m0/s1.
What are the key properties of (3S)-4-(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
(3S)-4-(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 456.50 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 90775589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).