2-[(2-tert-butylphenyl)methoxycarbonylamino]-3-hydroxypropanoic acid

C15H21NO5 — CID 67512310

IUPAC2-[(2-tert-butylphenyl)methoxycarbonylamino]-3-hydroxypropanoic acid
SMILESCC(C)(C)c1ccccc1COC(=O)NC(CO)C(=O)O
InChIInChI=1S/C15H21NO5/c1-15(2,3)11-7-5-4-6-10(11)9-21-14(20)16-12(8-17)13(18)19/h4-7,12,17H,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyALLCBDSGKZLKMK-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.66
Rot. Bonds5

About 2-[(2-tert-butylphenyl)methoxycarbonylamino]-3-hydroxypropanoic acid

2-[(2-tert-butylphenyl)methoxycarbonylamino]-3-hydroxypropanoic acid (PubChem CID 67512310) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[(2-tert-butylphenyl)methoxycarbonylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(2-tert-butylphenyl)methoxycarbonylamino]-3-hydroxypropanoic acid
PubChem CID67512310
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name2-[(2-tert-butylphenyl)methoxycarbonylamino]-3-hydroxypropanoic acid
SMILESCC(C)(C)c1ccccc1COC(=O)NC(CO)C(=O)O
InChIInChI=1S/C15H21NO5/c1-15(2,3)11-7-5-4-6-10(11)9-21-14(20)16-12(8-17)13(18)19/h4-7,12,17H,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyALLCBDSGKZLKMK-UHFFFAOYSA-N
XLogP1.66
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 135285136
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
(2R)-3-hydroxy-2-[(4-methoxyphenyl)methoxycarbonylamino]propanoic acid
CID 18611397
(2R)-3-benzylsulfanyl-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 3008170
(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
[2-[1-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-2-methylpropan-2-yl]oxy-2-methylpropyl] (2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 154146913
(2S)-3-(2,2-dimethylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11232535
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
benzyl N-[1-[(1-hydrazinyl-3-hydroxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 165355789
ethyl 2-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 658436

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butylphenyl)methoxycarbonylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(2-tert-butylphenyl)methoxycarbonylamino]-3-hydroxypropanoic acid (CID 67512310) is 2-[(2-tert-butylphenyl)methoxycarbonylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(2-tert-butylphenyl)methoxycarbonylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(2-tert-butylphenyl)methoxycarbonylamino]-3-hydroxypropanoic acid is CC(C)(C)c1ccccc1COC(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[(2-tert-butylphenyl)methoxycarbonylamino]-3-hydroxypropanoic acid?
The InChIKey is ALLCBDSGKZLKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-15(2,3)11-7-5-4-6-10(11)9-21-14(20)16-12(8-17)13(18)19/h4-7,12,17H,8-9H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(2-tert-butylphenyl)methoxycarbonylamino]-3-hydroxypropanoic acid?
2-[(2-tert-butylphenyl)methoxycarbonylamino]-3-hydroxypropanoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butylphenyl)methoxycarbonylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 67512310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).