(2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid

C18H19NO5 — CID 175653885

IUPAC(2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESC[C@H](c1ccc(O)cc1)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H19NO5/c1-12(14-7-9-15(20)10-8-14)16(17(21)22)19-18(23)24-11-13-5-3-2-4-6-13/h2-10,12,16,20H,11H2,1H3,(H,19,23)(H,21,22)/t12-,16+/m1/s1
InChIKeyHSMYJHQQBPNKPB-WBMJQRKESA-N
MW329.35 g/mol
LogP2.88
Rot. Bonds6

About (2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid

(2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 175653885) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is (2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID175653885
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name(2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESC[C@H](c1ccc(O)cc1)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H19NO5/c1-12(14-7-9-15(20)10-8-14)16(17(21)22)19-18(23)24-11-13-5-3-2-4-6-13/h2-10,12,16,20H,11H2,1H3,(H,19,23)(H,21,22)/t12-,16+/m1/s1
InChIKeyHSMYJHQQBPNKPB-WBMJQRKESA-N
XLogP2.88
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653887
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188264
(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188262
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylbutanoic acid
CID 91872589
(2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 91872587
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoic acid
CID 6992485

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid (CID 175653885) is (2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid is C[C@H](c1ccc(O)cc1)[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is HSMYJHQQBPNKPB-WBMJQRKESA-N. The full InChI is InChI=1S/C18H19NO5/c1-12(14-7-9-15(20)10-8-14)16(17(21)22)19-18(23)24-11-13-5-3-2-4-6-13/h2-10,12,16,20H,11H2,1H3,(H,19,23)(H,21,22)/t12-,16+/m1/s1.
What are the key properties of (2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid?
(2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 329.35 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 175653885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).