(2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid

C14H19ClN2O4 — CID 7591713

IUPAC(2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid
SMILESCc1c(Cl)cccc1NC(=O)C[C@H](NC[C@H](C)O)C(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-8(18)7-16-12(14(20)21)6-13(19)17-11-5-3-4-10(15)9(11)2/h3-5,8,12,16,18H,6-7H2,1-2H3,(H,17,19)(H,20,21)/t8-,12-/m0/s1
InChIKeyNMDYYEFZRDPPPP-UFBFGSQYSA-N
MW314.77 g/mol
LogP1.40
Rot. Bonds7

About (2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid

(2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid (PubChem CID 7591713) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is (2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid
PubChem CID7591713
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name(2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid
SMILESCc1c(Cl)cccc1NC(=O)C[C@H](NC[C@H](C)O)C(=O)O
InChIInChI=1S/C14H19ClN2O4/c1-8(18)7-16-12(14(20)21)6-13(19)17-11-5-3-4-10(15)9(11)2/h3-5,8,12,16,18H,6-7H2,1-2H3,(H,17,19)(H,20,21)/t8-,12-/m0/s1
InChIKeyNMDYYEFZRDPPPP-UFBFGSQYSA-N
XLogP1.40
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid
CID 7166310
(2S)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid
CID 7166308
(2R)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591707
(2R)-4-(2,3-dichloroanilino)-2-(2-methylpropylamino)-4-oxobutanoic acid
CID 40609007
N-(3-chloro-2-methylphenyl)-3-(ethylamino)butanamide
CID 60663281
4-(3-chloro-2-methylanilino)-2-(2-morpholin-4-ylethylamino)-4-oxobutanoic acid
CID 3236231
4-(3-chloro-2-methylanilino)-2-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoic acid
CID 3372986
N-(3-chloro-2-methylphenyl)-3-methoxybutanamide
CID 47091350
4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
CID 4047914
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
1-(3-chloro-2-methylphenyl)-3-[[(3R)-3-hydroxybutanoyl]amino]urea
CID 7477338
N-[4-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]phenyl]-3-methylbutanamide
CID 54831753

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid (CID 7591713) is (2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid is Cc1c(Cl)cccc1NC(=O)C[C@H](NC[C@H](C)O)C(=O)O.
What is the InChIKey of (2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid?
The InChIKey is NMDYYEFZRDPPPP-UFBFGSQYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-8(18)7-16-12(14(20)21)6-13(19)17-11-5-3-4-10(15)9(11)2/h3-5,8,12,16,18H,6-7H2,1-2H3,(H,17,19)(H,20,21)/t8-,12-/m0/s1.
What are the key properties of (2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid?
(2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid has a molecular weight of 314.77 g/mol, XLogP of 1.40, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-hydroxypropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 7591713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).