methyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate

C24H30ClN3O4 — CID 54019591

IUPACmethyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)[C@H](N)CC(C)C)cc1)NC(=O)c1c(C)cccc1Cl
InChIInChI=1S/C24H30ClN3O4/c1-14(2)12-19(26)22(29)27-17-10-8-16(9-11-17)13-20(24(31)32-4)28-23(30)21-15(3)6-5-7-18(21)25/h5-11,14,19-20H,12-13,26H2,1-4H3,(H,27,29)(H,28,30)/t19-,20+/m1/s1
InChIKeyKXZUZWJKKKXVJW-UXHICEINSA-N
MW459.97 g/mol
LogP3.47
Rot. Bonds9

About methyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate

methyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate (PubChem CID 54019591) has the molecular formula C24H30ClN3O4 and a molecular weight of 459.97 g/mol. Its IUPAC name is methyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate
PubChem CID54019591
Molecular FormulaC24H30ClN3O4
Molecular Weight459.97 g/mol
Exact Mass459.19
IUPAC Namemethyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)[C@H](N)CC(C)C)cc1)NC(=O)c1c(C)cccc1Cl
InChIInChI=1S/C24H30ClN3O4/c1-14(2)12-19(26)22(29)27-17-10-8-16(9-11-17)13-20(24(31)32-4)28-23(30)21-15(3)6-5-7-18(21)25/h5-11,14,19-20H,12-13,26H2,1-4H3,(H,27,29)(H,28,30)/t19-,20+/m1/s1
InChIKeyKXZUZWJKKKXVJW-UXHICEINSA-N
XLogP3.47
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate with MolForge

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Related Compounds

propyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 20653616
methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate
CID 20653591
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid;1-iodo-2-methylpropane;2-methylpropyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 157240766
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid
CID 18469459
(1-methylpiperidin-4-yl) 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 20653491
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
methyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride
CID 23383932
methyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate
CID 18406031
methyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-(4-aminophenyl)propanoate
CID 175234743

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate (CID 54019591) is methyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate is COC(=O)[C@H](Cc1ccc(NC(=O)[C@H](N)CC(C)C)cc1)NC(=O)c1c(C)cccc1Cl.
What is the InChIKey of methyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate?
The InChIKey is KXZUZWJKKKXVJW-UXHICEINSA-N. The full InChI is InChI=1S/C24H30ClN3O4/c1-14(2)12-19(26)22(29)27-17-10-8-16(9-11-17)13-20(24(31)32-4)28-23(30)21-15(3)6-5-7-18(21)25/h5-11,14,19-20H,12-13,26H2,1-4H3,(H,27,29)(H,28,30)/t19-,20+/m1/s1.
What are the key properties of methyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate?
methyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate has a molecular weight of 459.97 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 54019591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).