(2S)-2-[[3-chloro-5-(cyclopropylmethoxy)isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid

C21H25ClN2O4 — CID 168751714

IUPAC(2S)-2-[[3-chloro-5-(cyclopropylmethoxy)isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid
SMILESCCC(C)(C)[C@H](NC(=O)c1ccc2cnc(Cl)cc2c1OCC1CC1)C(=O)O
InChIInChI=1S/C21H25ClN2O4/c1-4-21(2,3)18(20(26)27)24-19(25)14-8-7-13-10-23-16(22)9-15(13)17(14)28-11-12-5-6-12/h7-10,12,18H,4-6,11H2,1-3H3,(H,24,25)(H,26,27)/t18-/m1/s1
InChIKeyRUJINAQHCSRTSQ-GOSISDBHSA-N
MW404.89 g/mol
LogP4.30
Rot. Bonds8

About (2S)-2-[[3-chloro-5-(cyclopropylmethoxy)isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid

(2S)-2-[[3-chloro-5-(cyclopropylmethoxy)isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid (PubChem CID 168751714) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is (2S)-2-[[3-chloro-5-(cyclopropylmethoxy)isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-chloro-5-(cyclopropylmethoxy)isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid
PubChem CID168751714
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name(2S)-2-[[3-chloro-5-(cyclopropylmethoxy)isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid
SMILESCCC(C)(C)[C@H](NC(=O)c1ccc2cnc(Cl)cc2c1OCC1CC1)C(=O)O
InChIInChI=1S/C21H25ClN2O4/c1-4-21(2,3)18(20(26)27)24-19(25)14-8-7-13-10-23-16(22)9-15(13)17(14)28-11-12-5-6-12/h7-10,12,18H,4-6,11H2,1-3H3,(H,24,25)(H,26,27)/t18-/m1/s1
InChIKeyRUJINAQHCSRTSQ-GOSISDBHSA-N
XLogP4.30
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-chloro-5-(cyclopropylmethoxy)isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid?
The IUPAC name of (2S)-2-[[3-chloro-5-(cyclopropylmethoxy)isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid (CID 168751714) is (2S)-2-[[3-chloro-5-(cyclopropylmethoxy)isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid.
What is the SMILES notation for (2S)-2-[[3-chloro-5-(cyclopropylmethoxy)isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid?
The canonical SMILES for (2S)-2-[[3-chloro-5-(cyclopropylmethoxy)isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid is CCC(C)(C)[C@H](NC(=O)c1ccc2cnc(Cl)cc2c1OCC1CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-chloro-5-(cyclopropylmethoxy)isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid?
The InChIKey is RUJINAQHCSRTSQ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-4-21(2,3)18(20(26)27)24-19(25)14-8-7-13-10-23-16(22)9-15(13)17(14)28-11-12-5-6-12/h7-10,12,18H,4-6,11H2,1-3H3,(H,24,25)(H,26,27)/t18-/m1/s1.
What are the key properties of (2S)-2-[[3-chloro-5-(cyclopropylmethoxy)isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid?
(2S)-2-[[3-chloro-5-(cyclopropylmethoxy)isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid has a molecular weight of 404.89 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-chloro-5-(cyclopropylmethoxy)isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid is sourced from PubChem (CID 168751714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).