(2S)-2-amino-3-[2-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]oxypentanedioic acid

C33H29NO5 — CID 174367329

IUPAC(2S)-2-amino-3-[2-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]oxypentanedioic acid
SMILESN[C@H](C(=O)O)C(CC(=O)O)Oc1c(-c2cccc3c4c(ccc23)C2=C(CCC=C2)CC4)ccc2ccccc12
InChIInChI=1S/C33H29NO5/c34-31(33(37)38)29(18-30(35)36)39-32-22-9-4-2-7-20(22)13-15-28(32)24-11-5-10-23-26-14-12-19-6-1-3-8-21(19)25(26)16-17-27(23)24/h2-5,7-11,13,15-17,29,31H,1,6,12,14,18,34H2,(H,35,36)(H,37,38)/t29?,31-/m0/s1
InChIKeyAZXMNDCBFKWKPG-RDFOUATCSA-N
MW519.60 g/mol
LogP6.34
Rot. Bonds7

About (2S)-2-amino-3-[2-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]oxypentanedioic acid

(2S)-2-amino-3-[2-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]oxypentanedioic acid (PubChem CID 174367329) has the molecular formula C33H29NO5 and a molecular weight of 519.60 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]oxypentanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]oxypentanedioic acid
PubChem CID174367329
Molecular FormulaC33H29NO5
Molecular Weight519.60 g/mol
Exact Mass519.20
IUPAC Name(2S)-2-amino-3-[2-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]oxypentanedioic acid
SMILESN[C@H](C(=O)O)C(CC(=O)O)Oc1c(-c2cccc3c4c(ccc23)C2=C(CCC=C2)CC4)ccc2ccccc12
InChIInChI=1S/C33H29NO5/c34-31(33(37)38)29(18-30(35)36)39-32-22-9-4-2-7-20(22)13-15-28(32)24-11-5-10-23-26-14-12-19-6-1-3-8-21(19)25(26)16-17-27(23)24/h2-5,7-11,13,15-17,29,31H,1,6,12,14,18,34H2,(H,35,36)(H,37,38)/t29?,31-/m0/s1
InChIKeyAZXMNDCBFKWKPG-RDFOUATCSA-N
XLogP6.34
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]oxypentanedioic acid?
The IUPAC name of (2S)-2-amino-3-[2-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]oxypentanedioic acid (CID 174367329) is (2S)-2-amino-3-[2-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]oxypentanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]oxypentanedioic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]oxypentanedioic acid is N[C@H](C(=O)O)C(CC(=O)O)Oc1c(-c2cccc3c4c(ccc23)C2=C(CCC=C2)CC4)ccc2ccccc12.
What is the InChIKey of (2S)-2-amino-3-[2-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]oxypentanedioic acid?
The InChIKey is AZXMNDCBFKWKPG-RDFOUATCSA-N. The full InChI is InChI=1S/C33H29NO5/c34-31(33(37)38)29(18-30(35)36)39-32-22-9-4-2-7-20(22)13-15-28(32)24-11-5-10-23-26-14-12-19-6-1-3-8-21(19)25(26)16-17-27(23)24/h2-5,7-11,13,15-17,29,31H,1,6,12,14,18,34H2,(H,35,36)(H,37,38)/t29?,31-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]oxypentanedioic acid?
(2S)-2-amino-3-[2-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]oxypentanedioic acid has a molecular weight of 519.60 g/mol, XLogP of 6.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-yl]oxypentanedioic acid is sourced from PubChem (CID 174367329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).