5-[(1S,2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid

C19H23NO5S — CID 70043100

IUPAC5-[(1S,2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)[C@H](O)c1ccc(C(=O)O)s1
InChIInChI=1S/C19H23NO5S/c1-12(2)10-14(17(21)15-8-9-16(26-15)18(22)23)20-19(24)25-11-13-6-4-3-5-7-13/h3-9,12,14,17,21H,10-11H2,1-2H3,(H,20,24)(H,22,23)/t14-,17-/m0/s1
InChIKeyNAMIWTWFWSOXIK-YOEHRIQHSA-N
MW377.46 g/mol
LogP3.82
Rot. Bonds8

About 5-[(1S,2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid

5-[(1S,2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid (PubChem CID 70043100) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is 5-[(1S,2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1S,2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid
PubChem CID70043100
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name5-[(1S,2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)[C@H](O)c1ccc(C(=O)O)s1
InChIInChI=1S/C19H23NO5S/c1-12(2)10-14(17(21)15-8-9-16(26-15)18(22)23)20-19(24)25-11-13-6-4-3-5-7-13/h3-9,12,14,17,21H,10-11H2,1-2H3,(H,20,24)(H,22,23)/t14-,17-/m0/s1
InChIKeyNAMIWTWFWSOXIK-YOEHRIQHSA-N
XLogP3.82
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid
CID 19820403
benzyl N-[(2S)-4-methyl-1-[2-[5-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]thiophene-2-carbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 10100248
benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[5-[1-(phenylmethoxycarbonylamino)ethyl]thiophene-2-carbonyl]hydrazinyl]pentan-2-yl]carbamate
CID 10076652
benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate
CID 10913307
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
ethyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]thiophene-2-carboxylate
CID 171856200
methyl (4R,5S)-4-hydroxy-7-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)octanoate
CID 10760235
benzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 22879556
[(1R)-1-[[(2S)-2-[[(2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid
CID 58657712
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
benzyl N-[3-[5-(hydrazinecarbonyl)thiophen-2-yl]-2,3-dihydroxypropyl]carbamate
CID 171855914

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(1S,2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid (CID 70043100) is 5-[(1S,2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(1S,2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(1S,2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid is CC(C)C[C@H](NC(=O)OCc1ccccc1)[C@H](O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(1S,2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid?
The InChIKey is NAMIWTWFWSOXIK-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-12(2)10-14(17(21)15-8-9-16(26-15)18(22)23)20-19(24)25-11-13-6-4-3-5-7-13/h3-9,12,14,17,21H,10-11H2,1-2H3,(H,20,24)(H,22,23)/t14-,17-/m0/s1.
What are the key properties of 5-[(1S,2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid?
5-[(1S,2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid has a molecular weight of 377.46 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S)-1-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 70043100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).