3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C17H25NO5 — CID 91976944

IUPAC3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OCCCO
InChIInChI=1S/C17H25NO5/c1-17(2,3)23-16(21)18-14(15(20)22-11-7-10-19)12-13-8-5-4-6-9-13/h4-6,8-9,14,19H,7,10-12H2,1-3H3,(H,18,21)/t14-/m0/s1
InChIKeyBNRNEJGXKSUZRJ-AWEZNQCLSA-N
MW323.39 g/mol
LogP2.05
Rot. Bonds7

About 3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 91976944) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID91976944
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OCCCO
InChIInChI=1S/C17H25NO5/c1-17(2,3)23-16(21)18-14(15(20)22-11-7-10-19)12-13-8-5-4-6-9-13/h4-6,8-9,14,19H,7,10-12H2,1-3H3,(H,18,21)/t14-/m0/s1
InChIKeyBNRNEJGXKSUZRJ-AWEZNQCLSA-N
XLogP2.05
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
ethane;6-(4-methylphenoxy)hexyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 143732524
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 174197521
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 16720424

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of 3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 91976944) is 3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for 3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for 3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is BNRNEJGXKSUZRJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO5/c1-17(2,3)23-16(21)18-14(15(20)22-11-7-10-19)12-13-8-5-4-6-9-13/h4-6,8-9,14,19H,7,10-12H2,1-3H3,(H,18,21)/t14-/m0/s1.
What are the key properties of 3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 323.39 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 91976944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).