(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid

C16H19NO6 — CID 102479995

IUPAC(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid
SMILESC=CCOC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H19NO6/c1-2-10-22-14(18)9-8-13(15(19)20)17-16(21)23-11-12-6-4-3-5-7-12/h2-7,13H,1,8-11H2,(H,17,21)(H,19,20)/t13-/m0/s1
InChIKeyZVMOTXDUDRTJOT-ZDUSSCGKSA-N
MW321.33 g/mol
LogP1.88
Rot. Bonds9

About (2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid

(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid (PubChem CID 102479995) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is (2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid.

Molecular Properties

Compound Name(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid
PubChem CID102479995
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid
SMILESC=CCOC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H19NO6/c1-2-10-22-14(18)9-8-13(15(19)20)17-16(21)23-11-12-6-4-3-5-7-12/h2-7,13H,1,8-11H2,(H,17,21)(H,19,20)/t13-/m0/s1
InChIKeyZVMOTXDUDRTJOT-ZDUSSCGKSA-N
XLogP1.88
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
5-oxo-5-phenylmethoxy-2-(propan-2-yloxycarbonylamino)pentanoic acid
CID 143664209
2-[4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]oxyethyl-trimethylazanium
CID 13474837
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
(2S)-2-(carbamoylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 174272208
(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 67830750
benzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate
CID 142642454
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide
CID 131718648
1-O-benzyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(prop-2-enoxycarbonylamino)pentanedioate
CID 167311522

Frequently Asked Questions

What is the IUPAC name of (2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid?
The IUPAC name of (2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid (CID 102479995) is (2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid.
What is the SMILES notation for (2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid?
The canonical SMILES for (2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid is C=CCOC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid?
The InChIKey is ZVMOTXDUDRTJOT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NO6/c1-2-10-22-14(18)9-8-13(15(19)20)17-16(21)23-11-12-6-4-3-5-7-12/h2-7,13H,1,8-11H2,(H,17,21)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid?
(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid has a molecular weight of 321.33 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid is sourced from PubChem (CID 102479995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).