(2S)-4-methyl-2-(9H-thioxanthen-1-ylamino)pentanoic acid

C19H21NO2S — CID 70573803

IUPAC(2S)-4-methyl-2-(9H-thioxanthen-1-ylamino)pentanoic acid
SMILESCC(C)C[C@H](Nc1cccc2c1Cc1ccccc1S2)C(=O)O
InChIInChI=1S/C19H21NO2S/c1-12(2)10-16(19(21)22)20-15-7-5-9-18-14(15)11-13-6-3-4-8-17(13)23-18/h3-9,12,16,20H,10-11H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyFJHBECKWHJCFAR-INIZCTEOSA-N
MW327.45 g/mol
LogP4.65
Rot. Bonds5

About (2S)-4-methyl-2-(9H-thioxanthen-1-ylamino)pentanoic acid

(2S)-4-methyl-2-(9H-thioxanthen-1-ylamino)pentanoic acid (PubChem CID 70573803) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is (2S)-4-methyl-2-(9H-thioxanthen-1-ylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(9H-thioxanthen-1-ylamino)pentanoic acid
PubChem CID70573803
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name(2S)-4-methyl-2-(9H-thioxanthen-1-ylamino)pentanoic acid
SMILESCC(C)C[C@H](Nc1cccc2c1Cc1ccccc1S2)C(=O)O
InChIInChI=1S/C19H21NO2S/c1-12(2)10-16(19(21)22)20-15-7-5-9-18-14(15)11-13-6-3-4-8-17(13)23-18/h3-9,12,16,20H,10-11H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyFJHBECKWHJCFAR-INIZCTEOSA-N
XLogP4.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(9H-fluoren-1-ylamino)butanedioic acid
CID 90023678
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
(2S)-4-methyl-2-(2-naphthalen-1-ylhydrazinyl)pentanoic acid
CID 174526568
(2S)-2-(3H-isoindol-1-ylamino)-4-methylpentanoic acid
CID 904153
(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-4-methylpentanoic acid
CID 14767788
2-(2-bromo-4-methylanilino)-4-methylpentanoic acid
CID 82135184
2-(4-carbamoyl-2-chloroanilino)-4-methylpentanoic acid
CID 55182349
(2R)-4-methyl-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid
CID 122049091
(2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-4-methylpentanoic acid
CID 107842992
2-[(3-chloro-2-methyl-4-pyridinyl)amino]-4-methylpentanoic acid
CID 122062515
(2R)-2-[(2-amino-2-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 78991000
2-(3-bromoanilino)-4-methylpentanoic acid
CID 60993001

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(9H-thioxanthen-1-ylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(9H-thioxanthen-1-ylamino)pentanoic acid (CID 70573803) is (2S)-4-methyl-2-(9H-thioxanthen-1-ylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(9H-thioxanthen-1-ylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(9H-thioxanthen-1-ylamino)pentanoic acid is CC(C)C[C@H](Nc1cccc2c1Cc1ccccc1S2)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(9H-thioxanthen-1-ylamino)pentanoic acid?
The InChIKey is FJHBECKWHJCFAR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-12(2)10-16(19(21)22)20-15-7-5-9-18-14(15)11-13-6-3-4-8-17(13)23-18/h3-9,12,16,20H,10-11H2,1-2H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(9H-thioxanthen-1-ylamino)pentanoic acid?
(2S)-4-methyl-2-(9H-thioxanthen-1-ylamino)pentanoic acid has a molecular weight of 327.45 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(9H-thioxanthen-1-ylamino)pentanoic acid is sourced from PubChem (CID 70573803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).