(4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

C22H25NO5 — CID 9138539

IUPAC(4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C22H25NO5/c1-4-15(2)20(23-22(26)27-14-17-8-6-5-7-9-17)21(25)28-19-12-10-18(11-13-19)16(3)24/h5-13,15,20H,4,14H2,1-3H3,(H,23,26)/t15-,20-/m0/s1
InChIKeyFRNCMVBOVOQOJC-YWZLYKJASA-N
MW383.44 g/mol
LogP4.14
Rot. Bonds8

About (4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

(4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 9138539) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name(4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID9138539
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C22H25NO5/c1-4-15(2)20(23-22(26)27-14-17-8-6-5-7-9-17)21(25)28-19-12-10-18(11-13-19)16(3)24/h5-13,15,20H,4,14H2,1-3H3,(H,23,26)/t15-,20-/m0/s1
InChIKeyFRNCMVBOVOQOJC-YWZLYKJASA-N
XLogP4.14
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139931550
benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate
CID 69427612
(4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 6578579
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 42898611
heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 91699768
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
(4-fluorophenyl) (2R,3S)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 101057375
2-(iodomethoxycarbonyloxy)ethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 23387349
benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 5025804

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of (4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 9138539) is (4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for (4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for (4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(C(C)=O)cc1.
What is the InChIKey of (4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is FRNCMVBOVOQOJC-YWZLYKJASA-N. The full InChI is InChI=1S/C22H25NO5/c1-4-15(2)20(23-22(26)27-14-17-8-6-5-7-9-17)21(25)28-19-12-10-18(11-13-19)16(3)24/h5-13,15,20H,4,14H2,1-3H3,(H,23,26)/t15-,20-/m0/s1.
What are the key properties of (4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
(4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 383.44 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 9138539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).