[(2S)-1-[[4-chloro-5-[[4-(cyclopropylmethoxy)benzoyl]amino]-2-pyridinyl]oxy]propan-2-yl]carbamic acid

C20H22ClN3O5 — CID 90354399

IUPAC[(2S)-1-[[4-chloro-5-[[4-(cyclopropylmethoxy)benzoyl]amino]-2-pyridinyl]oxy]propan-2-yl]carbamic acid
SMILESC[C@@H](COc1cc(Cl)c(NC(=O)c2ccc(OCC3CC3)cc2)cn1)NC(=O)O
InChIInChI=1S/C20H22ClN3O5/c1-12(23-20(26)27)10-29-18-8-16(21)17(9-22-18)24-19(25)14-4-6-15(7-5-14)28-11-13-2-3-13/h4-9,12-13,23H,2-3,10-11H2,1H3,(H,24,25)(H,26,27)/t12-/m0/s1
InChIKeySEEHFYIAZCFVOQ-LBPRGKRZSA-N
MW419.87 g/mol
LogP3.81
Rot. Bonds9

About [(2S)-1-[[4-chloro-5-[[4-(cyclopropylmethoxy)benzoyl]amino]-2-pyridinyl]oxy]propan-2-yl]carbamic acid

[(2S)-1-[[4-chloro-5-[[4-(cyclopropylmethoxy)benzoyl]amino]-2-pyridinyl]oxy]propan-2-yl]carbamic acid (PubChem CID 90354399) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is [(2S)-1-[[4-chloro-5-[[4-(cyclopropylmethoxy)benzoyl]amino]-2-pyridinyl]oxy]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[4-chloro-5-[[4-(cyclopropylmethoxy)benzoyl]amino]-2-pyridinyl]oxy]propan-2-yl]carbamic acid
PubChem CID90354399
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC Name[(2S)-1-[[4-chloro-5-[[4-(cyclopropylmethoxy)benzoyl]amino]-2-pyridinyl]oxy]propan-2-yl]carbamic acid
SMILESC[C@@H](COc1cc(Cl)c(NC(=O)c2ccc(OCC3CC3)cc2)cn1)NC(=O)O
InChIInChI=1S/C20H22ClN3O5/c1-12(23-20(26)27)10-29-18-8-16(21)17(9-22-18)24-19(25)14-4-6-15(7-5-14)28-11-13-2-3-13/h4-9,12-13,23H,2-3,10-11H2,1H3,(H,24,25)(H,26,27)/t12-/m0/s1
InChIKeySEEHFYIAZCFVOQ-LBPRGKRZSA-N
XLogP3.81
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[4-chloro-5-[[4-(cyclopropylmethoxy)benzoyl]amino]-2-pyridinyl]oxy]propan-2-yl]carbamic acid with MolForge

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Related Compounds

[(2S)-1-[4-[[2-chloro-4-(cyclopropylmethoxy)benzoyl]amino]-3-hydroxyphenoxy]propan-2-yl]carbamic acid
CID 90354893
[(2S)-1-[[2-[4-(cyclopropylmethoxy)phenyl]-[1,3]oxazolo[4,5-c]pyridin-6-yl]oxy]propan-2-yl]carbamic acid
CID 90355040
4-(cyclopropylmethoxy)-N-[(2S)-1-hydroxy-2,3-dimethylbutan-2-yl]benzamide
CID 129418432
3-[[4-(cyclopropylmethoxy)benzoyl]amino]-4,5-dimethoxybenzoic acid
CID 119214222
[(2S)-1-[[6-[6-(cyclopropylmethoxy)-1,3-benzoxazol-2-yl]-3-pyridinyl]oxy]propan-2-yl]carbamic acid
CID 67778322
N-(2-amino-5-methoxyphenyl)-4-(cyclopropylmethoxy)benzamide;hydrochloride
CID 119421075
2-[[4-(cyclopropylmethoxy)benzoyl]amino]butanoic acid
CID 119223456
N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(cyclopropylmethoxy)benzamide
CID 94811395
4-(cyclopropylmethoxy)-N-[4-(dimethylamino)-3-methylphenyl]benzamide
CID 60571631
N-(2,4-dichlorophenyl)-4-(2-methylpropoxy)benzamide
CID 774907
4-(cyclopropylmethoxy)-N-(3-hydroxy-4-methylpentyl)benzamide
CID 111461405
4-(cyclopropylmethoxy)-N-ethylbenzamide
CID 60572461

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-chloro-5-[[4-(cyclopropylmethoxy)benzoyl]amino]-2-pyridinyl]oxy]propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[4-chloro-5-[[4-(cyclopropylmethoxy)benzoyl]amino]-2-pyridinyl]oxy]propan-2-yl]carbamic acid (CID 90354399) is [(2S)-1-[[4-chloro-5-[[4-(cyclopropylmethoxy)benzoyl]amino]-2-pyridinyl]oxy]propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[4-chloro-5-[[4-(cyclopropylmethoxy)benzoyl]amino]-2-pyridinyl]oxy]propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[4-chloro-5-[[4-(cyclopropylmethoxy)benzoyl]amino]-2-pyridinyl]oxy]propan-2-yl]carbamic acid is C[C@@H](COc1cc(Cl)c(NC(=O)c2ccc(OCC3CC3)cc2)cn1)NC(=O)O.
What is the InChIKey of [(2S)-1-[[4-chloro-5-[[4-(cyclopropylmethoxy)benzoyl]amino]-2-pyridinyl]oxy]propan-2-yl]carbamic acid?
The InChIKey is SEEHFYIAZCFVOQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22ClN3O5/c1-12(23-20(26)27)10-29-18-8-16(21)17(9-22-18)24-19(25)14-4-6-15(7-5-14)28-11-13-2-3-13/h4-9,12-13,23H,2-3,10-11H2,1H3,(H,24,25)(H,26,27)/t12-/m0/s1.
What are the key properties of [(2S)-1-[[4-chloro-5-[[4-(cyclopropylmethoxy)benzoyl]amino]-2-pyridinyl]oxy]propan-2-yl]carbamic acid?
[(2S)-1-[[4-chloro-5-[[4-(cyclopropylmethoxy)benzoyl]amino]-2-pyridinyl]oxy]propan-2-yl]carbamic acid has a molecular weight of 419.87 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[4-chloro-5-[[4-(cyclopropylmethoxy)benzoyl]amino]-2-pyridinyl]oxy]propan-2-yl]carbamic acid is sourced from PubChem (CID 90354399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).