(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid

C20H28N2O7 — CID 171776922

IUPAC(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)N[C@@H](Cc1ccc(OCCNC(=O)OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C20H28N2O7/c1-5-11-28-19(26)22-16(17(23)24)13-14-6-8-15(9-7-14)27-12-10-21-18(25)29-20(2,3)4/h5-9,16H,1,10-13H2,2-4H3,(H,21,25)(H,22,26)(H,23,24)/t16-/m0/s1
InChIKeyKAEOIWMSALQJJP-INIZCTEOSA-N
MW408.45 g/mol
LogP2.50
Rot. Bonds10

About (2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid

(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid (PubChem CID 171776922) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is (2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid
PubChem CID171776922
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)N[C@@H](Cc1ccc(OCCNC(=O)OC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C20H28N2O7/c1-5-11-28-19(26)22-16(17(23)24)13-14-6-8-15(9-7-14)27-12-10-21-18(25)29-20(2,3)4/h5-9,16H,1,10-13H2,2-4H3,(H,21,25)(H,22,26)(H,23,24)/t16-/m0/s1
InChIKeyKAEOIWMSALQJJP-INIZCTEOSA-N
XLogP2.50
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid
CID 77431672
3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139211232
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
(2R)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 150928139
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720
(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid
CID 66847200
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
(2S)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59910020
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 22867470
tert-butyl N-[1-[methoxy(methyl)amino]-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamate
CID 134396974

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid (CID 171776922) is (2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid is C=CCOC(=O)N[C@@H](Cc1ccc(OCCNC(=O)OC(C)(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid?
The InChIKey is KAEOIWMSALQJJP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N2O7/c1-5-11-28-19(26)22-16(17(23)24)13-14-6-8-15(9-7-14)27-12-10-21-18(25)29-20(2,3)4/h5-9,16H,1,10-13H2,2-4H3,(H,21,25)(H,22,26)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid?
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid has a molecular weight of 408.45 g/mol, XLogP of 2.50, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-2-(prop-2-enoxycarbonylamino)propanoic acid is sourced from PubChem (CID 171776922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).