(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid

C16H23NO4 — CID 10708863

IUPAC(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)CCN[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-14(18)9-10-17-13(15(19)20)11-12-7-5-4-6-8-12/h4-8,13,17H,9-11H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyGTEDGYLAWOZZPR-ZDUSSCGKSA-N
MW293.36 g/mol
LogP2.00
Rot. Bonds7

About (2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid

(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid (PubChem CID 10708863) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid
PubChem CID10708863
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)CCN[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-14(18)9-10-17-13(15(19)20)11-12-7-5-4-6-8-12/h4-8,13,17H,9-11H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyGTEDGYLAWOZZPR-ZDUSSCGKSA-N
XLogP2.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

tert-butyl (2S)-2-[(3-oxo-3-prop-2-enoxypropyl)amino]-3-phenylpropanoate
CID 11348180
tert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate
CID 106707409
tert-butyl 3-(benzylamino)propanoate
CID 10776134
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid
CID 2756019
tert-butyl 3-(1-phenylpropylamino)propanoate
CID 103785968
(2S)-2-[2-(4-tert-butylphenyl)ethylamino]-3-phenylpropanoic acid
CID 122037566
(2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoic acid
CID 22799859
(2S)-2-(3-oxopent-4-enylamino)-3-phenylpropanoic acid
CID 57269541
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
2-[[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methylamino]-3-phenylpropanoic acid
CID 174545133
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid (CID 10708863) is (2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)CCN[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid?
The InChIKey is GTEDGYLAWOZZPR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,3)21-14(18)9-10-17-13(15(19)20)11-12-7-5-4-6-8-12/h4-8,13,17H,9-11H2,1-3H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10708863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).