methyl 5-chloro-4-[[(3S)-3-hydroxybutyl]carbamoylamino]-2-methoxybenzoate

C14H19ClN2O5 — CID 95980182

IUPACmethyl 5-chloro-4-[[(3S)-3-hydroxybutyl]carbamoylamino]-2-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)c(NC(=O)NCC[C@H](C)O)cc1OC
InChIInChI=1S/C14H19ClN2O5/c1-8(18)4-5-16-14(20)17-11-7-12(21-2)9(6-10(11)15)13(19)22-3/h6-8,18H,4-5H2,1-3H3,(H2,16,17,20)/t8-/m0/s1
InChIKeyDHMMNDZUGKKXQN-QMMMGPOBSA-N
MW330.77 g/mol
LogP2.03
Rot. Bonds6

About methyl 5-chloro-4-[[(3S)-3-hydroxybutyl]carbamoylamino]-2-methoxybenzoate

methyl 5-chloro-4-[[(3S)-3-hydroxybutyl]carbamoylamino]-2-methoxybenzoate (PubChem CID 95980182) has the molecular formula C14H19ClN2O5 and a molecular weight of 330.77 g/mol. Its IUPAC name is methyl 5-chloro-4-[[(3S)-3-hydroxybutyl]carbamoylamino]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-4-[[(3S)-3-hydroxybutyl]carbamoylamino]-2-methoxybenzoate
PubChem CID95980182
Molecular FormulaC14H19ClN2O5
Molecular Weight330.77 g/mol
Exact Mass330.10
IUPAC Namemethyl 5-chloro-4-[[(3S)-3-hydroxybutyl]carbamoylamino]-2-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)c(NC(=O)NCC[C@H](C)O)cc1OC
InChIInChI=1S/C14H19ClN2O5/c1-8(18)4-5-16-14(20)17-11-7-12(21-2)9(6-10(11)15)13(19)22-3/h6-8,18H,4-5H2,1-3H3,(H2,16,17,20)/t8-/m0/s1
InChIKeyDHMMNDZUGKKXQN-QMMMGPOBSA-N
XLogP2.03
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-methoxy-4-(pentylcarbamoylamino)benzoic acid
CID 61182726
methyl 5-chloro-2-methoxy-4-(propylamino)benzoate
CID 18322280
methyl 5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 19170678
methyl 5-chloro-2-methoxy-4-(pyridin-2-ylcarbamoylamino)benzoate
CID 110492036
methyl 5-chloro-2-methoxy-4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 19170715
5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid
CID 61182662
5-chloro-2-methoxy-4-(2-methylprop-2-enylcarbamoylamino)benzoic acid
CID 114618222
methyl 5-chloro-4-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]carbamoylamino]-2-methoxybenzoate
CID 97311590
methyl 5-chloro-2-methoxy-4-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 1183490
N-(2-chloro-4,5-dimethoxyphenyl)-2-methylpropanamide
CID 46568251
4-acetamido-5-chloro-N-(2-hydroxyethyl)-2-methoxybenzamide
CID 154085397
4-acetamido-5-chloro-2-methoxy-N-[(2R)-pentan-2-yl]benzamide
CID 7379277

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-[[(3S)-3-hydroxybutyl]carbamoylamino]-2-methoxybenzoate?
The IUPAC name of methyl 5-chloro-4-[[(3S)-3-hydroxybutyl]carbamoylamino]-2-methoxybenzoate (CID 95980182) is methyl 5-chloro-4-[[(3S)-3-hydroxybutyl]carbamoylamino]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-chloro-4-[[(3S)-3-hydroxybutyl]carbamoylamino]-2-methoxybenzoate?
The canonical SMILES for methyl 5-chloro-4-[[(3S)-3-hydroxybutyl]carbamoylamino]-2-methoxybenzoate is COC(=O)c1cc(Cl)c(NC(=O)NCC[C@H](C)O)cc1OC.
What is the InChIKey of methyl 5-chloro-4-[[(3S)-3-hydroxybutyl]carbamoylamino]-2-methoxybenzoate?
The InChIKey is DHMMNDZUGKKXQN-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H19ClN2O5/c1-8(18)4-5-16-14(20)17-11-7-12(21-2)9(6-10(11)15)13(19)22-3/h6-8,18H,4-5H2,1-3H3,(H2,16,17,20)/t8-/m0/s1.
What are the key properties of methyl 5-chloro-4-[[(3S)-3-hydroxybutyl]carbamoylamino]-2-methoxybenzoate?
methyl 5-chloro-4-[[(3S)-3-hydroxybutyl]carbamoylamino]-2-methoxybenzoate has a molecular weight of 330.77 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-[[(3S)-3-hydroxybutyl]carbamoylamino]-2-methoxybenzoate is sourced from PubChem (CID 95980182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).