(2S)-2-[[(2S)-2-acetamido-3-(furan-2-yl)propanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid

C18H22N2O6 — CID 70562677

IUPAC(2S)-2-[[(2S)-2-acetamido-3-(furan-2-yl)propanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccco1)C(=O)N[C@@H](CC1C=CC(O)=CC1)C(=O)O
InChIInChI=1S/C18H22N2O6/c1-11(21)19-15(10-14-3-2-8-26-14)17(23)20-16(18(24)25)9-12-4-6-13(22)7-5-12/h2-4,6-8,12,15-16,22H,5,9-10H2,1H3,(H,19,21)(H,20,23)(H,24,25)/t12?,15-,16-/m0/s1
InChIKeyXYWUGWIUKASIFT-KZMQIFKDSA-N
MW362.38 g/mol
LogP1.30
Rot. Bonds8

About (2S)-2-[[(2S)-2-acetamido-3-(furan-2-yl)propanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid

(2S)-2-[[(2S)-2-acetamido-3-(furan-2-yl)propanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid (PubChem CID 70562677) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-(furan-2-yl)propanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-(furan-2-yl)propanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid
PubChem CID70562677
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-(furan-2-yl)propanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1ccco1)C(=O)N[C@@H](CC1C=CC(O)=CC1)C(=O)O
InChIInChI=1S/C18H22N2O6/c1-11(21)19-15(10-14-3-2-8-26-14)17(23)20-16(18(24)25)9-12-4-6-13(22)7-5-12/h2-4,6-8,12,15-16,22H,5,9-10H2,1H3,(H,19,21)(H,20,23)(H,24,25)/t12?,15-,16-/m0/s1
InChIKeyXYWUGWIUKASIFT-KZMQIFKDSA-N
XLogP1.30
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(furan-2-yl)propanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(furan-2-yl)propanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid (CID 70562677) is (2S)-2-[[(2S)-2-acetamido-3-(furan-2-yl)propanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-(furan-2-yl)propanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-(furan-2-yl)propanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid is CC(=O)N[C@@H](Cc1ccco1)C(=O)N[C@@H](CC1C=CC(O)=CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-(furan-2-yl)propanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid?
The InChIKey is XYWUGWIUKASIFT-KZMQIFKDSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-11(21)19-15(10-14-3-2-8-26-14)17(23)20-16(18(24)25)9-12-4-6-13(22)7-5-12/h2-4,6-8,12,15-16,22H,5,9-10H2,1H3,(H,19,21)(H,20,23)(H,24,25)/t12?,15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-(furan-2-yl)propanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid?
(2S)-2-[[(2S)-2-acetamido-3-(furan-2-yl)propanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid has a molecular weight of 362.38 g/mol, XLogP of 1.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-(furan-2-yl)propanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid is sourced from PubChem (CID 70562677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).