[(2S)-1-[4-[[2-chloro-4-(cyclopropylmethoxy)benzoyl]amino]-3-hydroxyphenoxy]propan-2-yl]carbamic acid

C21H23ClN2O6 — CID 90354893

IUPAC[(2S)-1-[4-[[2-chloro-4-(cyclopropylmethoxy)benzoyl]amino]-3-hydroxyphenoxy]propan-2-yl]carbamic acid
SMILESC[C@@H](COc1ccc(NC(=O)c2ccc(OCC3CC3)cc2Cl)c(O)c1)NC(=O)O
InChIInChI=1S/C21H23ClN2O6/c1-12(23-21(27)28)10-29-15-5-7-18(19(25)9-15)24-20(26)16-6-4-14(8-17(16)22)30-11-13-2-3-13/h4-9,12-13,23,25H,2-3,10-11H2,1H3,(H,24,26)(H,27,28)/t12-/m0/s1
InChIKeyNSGIWQZNPPJJQS-LBPRGKRZSA-N
MW434.88 g/mol
LogP4.12
Rot. Bonds9

About [(2S)-1-[4-[[2-chloro-4-(cyclopropylmethoxy)benzoyl]amino]-3-hydroxyphenoxy]propan-2-yl]carbamic acid

[(2S)-1-[4-[[2-chloro-4-(cyclopropylmethoxy)benzoyl]amino]-3-hydroxyphenoxy]propan-2-yl]carbamic acid (PubChem CID 90354893) has the molecular formula C21H23ClN2O6 and a molecular weight of 434.88 g/mol. Its IUPAC name is [(2S)-1-[4-[[2-chloro-4-(cyclopropylmethoxy)benzoyl]amino]-3-hydroxyphenoxy]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[4-[[2-chloro-4-(cyclopropylmethoxy)benzoyl]amino]-3-hydroxyphenoxy]propan-2-yl]carbamic acid
PubChem CID90354893
Molecular FormulaC21H23ClN2O6
Molecular Weight434.88 g/mol
Exact Mass434.12
IUPAC Name[(2S)-1-[4-[[2-chloro-4-(cyclopropylmethoxy)benzoyl]amino]-3-hydroxyphenoxy]propan-2-yl]carbamic acid
SMILESC[C@@H](COc1ccc(NC(=O)c2ccc(OCC3CC3)cc2Cl)c(O)c1)NC(=O)O
InChIInChI=1S/C21H23ClN2O6/c1-12(23-21(27)28)10-29-15-5-7-18(19(25)9-15)24-20(26)16-6-4-14(8-17(16)22)30-11-13-2-3-13/h4-9,12-13,23,25H,2-3,10-11H2,1H3,(H,24,26)(H,27,28)/t12-/m0/s1
InChIKeyNSGIWQZNPPJJQS-LBPRGKRZSA-N
XLogP4.12
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[2-chloro-4-(cyclopropylmethoxy)benzoyl]amino]-3-hydroxyphenoxy]propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[4-[[2-chloro-4-(cyclopropylmethoxy)benzoyl]amino]-3-hydroxyphenoxy]propan-2-yl]carbamic acid (CID 90354893) is [(2S)-1-[4-[[2-chloro-4-(cyclopropylmethoxy)benzoyl]amino]-3-hydroxyphenoxy]propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[4-[[2-chloro-4-(cyclopropylmethoxy)benzoyl]amino]-3-hydroxyphenoxy]propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[4-[[2-chloro-4-(cyclopropylmethoxy)benzoyl]amino]-3-hydroxyphenoxy]propan-2-yl]carbamic acid is C[C@@H](COc1ccc(NC(=O)c2ccc(OCC3CC3)cc2Cl)c(O)c1)NC(=O)O.
What is the InChIKey of [(2S)-1-[4-[[2-chloro-4-(cyclopropylmethoxy)benzoyl]amino]-3-hydroxyphenoxy]propan-2-yl]carbamic acid?
The InChIKey is NSGIWQZNPPJJQS-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23ClN2O6/c1-12(23-21(27)28)10-29-15-5-7-18(19(25)9-15)24-20(26)16-6-4-14(8-17(16)22)30-11-13-2-3-13/h4-9,12-13,23,25H,2-3,10-11H2,1H3,(H,24,26)(H,27,28)/t12-/m0/s1.
What are the key properties of [(2S)-1-[4-[[2-chloro-4-(cyclopropylmethoxy)benzoyl]amino]-3-hydroxyphenoxy]propan-2-yl]carbamic acid?
[(2S)-1-[4-[[2-chloro-4-(cyclopropylmethoxy)benzoyl]amino]-3-hydroxyphenoxy]propan-2-yl]carbamic acid has a molecular weight of 434.88 g/mol, XLogP of 4.12, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[[2-chloro-4-(cyclopropylmethoxy)benzoyl]amino]-3-hydroxyphenoxy]propan-2-yl]carbamic acid is sourced from PubChem (CID 90354893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).