[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H27NO5 — CID 121462736

IUPAC[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@H](C)Oc1ccccc1
InChIInChI=1S/C18H27NO5/c1-12(19-17(21)24-18(4,5)6)16(20)23-14(3)13(2)22-15-10-8-7-9-11-15/h7-14H,1-6H3,(H,19,21)/t12-,13-,14-/m0/s1
InChIKeyKZHKQVKFVWPUHN-IHRRRGAJSA-N
MW337.42 g/mol
LogP3.30
Rot. Bonds6

About [(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 121462736) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is [(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID121462736
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@H](C)Oc1ccccc1
InChIInChI=1S/C18H27NO5/c1-12(19-17(21)24-18(4,5)6)16(20)23-14(3)13(2)22-15-10-8-7-9-11-15/h7-14H,1-6H3,(H,19,21)/t12-,13-,14-/m0/s1
InChIKeyKZHKQVKFVWPUHN-IHRRRGAJSA-N
XLogP3.30
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3S)-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462634
[(2S,3R)-4-ethyl-2-phenoxyhexan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462540
[(3S)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121466032
[(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137444945
[(2S,3R)-3-benzyl-4-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121455356
[(2S,3S)-4-methyl-3-(4-propan-2-yloxyphenyl)pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135199505
[(2S,3R)-6-methyl-3-phenylheptan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121463035
[(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135199460
[(2S,3R,4R)-4-[(4-fluorophenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121465838
[(2S,3R,4S)-6-methoxy-4-[(4-methoxyphenyl)methyl]-3-phenoxyhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121467501
(3-benzyl-4-methyl-4-propoxypentan-2-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121457078
[(1S,2S)-1-(2,4-difluorophenyl)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121463718

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 121462736) is [(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@H](C)Oc1ccccc1.
What is the InChIKey of [(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is KZHKQVKFVWPUHN-IHRRRGAJSA-N. The full InChI is InChI=1S/C18H27NO5/c1-12(19-17(21)24-18(4,5)6)16(20)23-14(3)13(2)22-15-10-8-7-9-11-15/h7-14H,1-6H3,(H,19,21)/t12-,13-,14-/m0/s1.
What are the key properties of [(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 337.42 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 121462736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).