(2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid

C12H14Cl2N2O3 — CID 107564807

IUPAC(2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2N2O3/c1-2-3-9(11(17)18)15-12(19)16-10-6-7(13)4-5-8(10)14/h4-6,9H,2-3H2,1H3,(H,17,18)(H2,15,16,19)/t9-/m0/s1
InChIKeyYVLCSGGQTCKMLC-VIFPVBQESA-N
MW305.16 g/mol
LogP3.37
Rot. Bonds5

About (2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid

(2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid (PubChem CID 107564807) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is (2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid
PubChem CID107564807
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Name(2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2N2O3/c1-2-3-9(11(17)18)15-12(19)16-10-6-7(13)4-5-8(10)14/h4-6,9H,2-3H2,1H3,(H,17,18)(H2,15,16,19)/t9-/m0/s1
InChIKeyYVLCSGGQTCKMLC-VIFPVBQESA-N
XLogP3.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,5-dichlorophenyl)carbamoylamino]hexanoic acid
CID 43555003
(2R)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]pentanoic acid
CID 107567136
(2R)-2-[(2-chlorophenyl)carbamoylamino]pentanoic acid
CID 107564789
(2S)-2-[(2-chloro-5-nitrophenyl)carbamoylamino]pentanoic acid
CID 107566662
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid
CID 107146033
2-[(2,5-dichlorophenyl)methylcarbamoylamino]pentanoic acid
CID 65315785
2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219353
2-[(3-chlorophenyl)carbamoylamino]pentanoic acid
CID 43631122
2-[[2-(2,4-dichlorophenyl)acetyl]amino]pentanoic acid
CID 43630804
2-[(5-chloro-2-methoxyphenyl)carbamoylamino]hexanoic acid
CID 61184596
2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 61243704
(2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid
CID 7591851

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid (CID 107564807) is (2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid is CCC[C@H](NC(=O)Nc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid?
The InChIKey is YVLCSGGQTCKMLC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c1-2-3-9(11(17)18)15-12(19)16-10-6-7(13)4-5-8(10)14/h4-6,9H,2-3H2,1H3,(H,17,18)(H2,15,16,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid?
(2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid has a molecular weight of 305.16 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dichlorophenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107564807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).