(4S)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-3-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

C19H27NO6 — CID 67105596

IUPAC(4S)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-3-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCCC(C(=O)O)C(=O)[C@H](COC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO6/c1-5-14(17(22)23)16(21)15(12-26-19(2,3)4)20-18(24)25-11-13-9-7-6-8-10-13/h6-10,14-15H,5,11-12H2,1-4H3,(H,20,24)(H,22,23)/t14?,15-/m0/s1
InChIKeyMXPPVWONXKLGIN-LOACHALJSA-N
MW365.43 g/mol
LogP2.78
Rot. Bonds9

About (4S)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-3-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

(4S)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-3-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 67105596) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is (4S)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-3-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-3-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID67105596
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name(4S)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-3-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCCC(C(=O)O)C(=O)[C@H](COC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H27NO6/c1-5-14(17(22)23)16(21)15(12-26-19(2,3)4)20-18(24)25-11-13-9-7-6-8-10-13/h6-10,14-15H,5,11-12H2,1-4H3,(H,20,24)(H,22,23)/t14?,15-/m0/s1
InChIKeyMXPPVWONXKLGIN-LOACHALJSA-N
XLogP2.78
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 141223739
benzyl N-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 77420822
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 175702831
[(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-triphenylphosphanium tetrafluoroborate
CID 57336997
benzyl N-[(3R)-2-methylpent-1-en-3-yl]carbamate
CID 89365445
benzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid
CID 143574648
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
(2S)-2-(phenylmethoxycarbonylamino)-3-trityloxypropanoic acid
CID 56777141
(2S)-3-(2,2-dimethylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11232535
(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 68714310
3-(2-methyl-2-phenylmethoxypropoxy)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 146471668

Frequently Asked Questions

What is the IUPAC name of (4S)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-3-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (4S)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-3-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 67105596) is (4S)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-3-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (4S)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-3-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (4S)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-3-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is CCC(C(=O)O)C(=O)[C@H](COC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of (4S)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-3-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is MXPPVWONXKLGIN-LOACHALJSA-N. The full InChI is InChI=1S/C19H27NO6/c1-5-14(17(22)23)16(21)15(12-26-19(2,3)4)20-18(24)25-11-13-9-7-6-8-10-13/h6-10,14-15H,5,11-12H2,1-4H3,(H,20,24)(H,22,23)/t14?,15-/m0/s1.
What are the key properties of (4S)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-3-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
(4S)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-3-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 365.43 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-3-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 67105596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).