(2S)-2-[(1,6-dihydroxycyclohexa-2,4-dien-1-yl)amino]propanoic acid

C9H13NO4 — CID 67326058

IUPAC(2S)-2-[(1,6-dihydroxycyclohexa-2,4-dien-1-yl)amino]propanoic acid
SMILESC[C@H](NC1(O)C=CC=CC1O)C(=O)O
InChIInChI=1S/C9H13NO4/c1-6(8(12)13)10-9(14)5-3-2-4-7(9)11/h2-7,10-11,14H,1H3,(H,12,13)/t6-,7?,9?/m0/s1
InChIKeyPDDPSPNAYJTELN-PTNSZRNDSA-N
MW199.21 g/mol
LogP-0.78
Rot. Bonds3

About (2S)-2-[(1,6-dihydroxycyclohexa-2,4-dien-1-yl)amino]propanoic acid

(2S)-2-[(1,6-dihydroxycyclohexa-2,4-dien-1-yl)amino]propanoic acid (PubChem CID 67326058) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (2S)-2-[(1,6-dihydroxycyclohexa-2,4-dien-1-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1,6-dihydroxycyclohexa-2,4-dien-1-yl)amino]propanoic acid
PubChem CID67326058
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(2S)-2-[(1,6-dihydroxycyclohexa-2,4-dien-1-yl)amino]propanoic acid
SMILESC[C@H](NC1(O)C=CC=CC1O)C(=O)O
InChIInChI=1S/C9H13NO4/c1-6(8(12)13)10-9(14)5-3-2-4-7(9)11/h2-7,10-11,14H,1H3,(H,12,13)/t6-,7?,9?/m0/s1
InChIKeyPDDPSPNAYJTELN-PTNSZRNDSA-N
XLogP-0.78
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,6-dihydroxycyclohexa-2,4-dien-1-yl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(1,6-dihydroxycyclohexa-2,4-dien-1-yl)amino]propanoic acid (CID 67326058) is (2S)-2-[(1,6-dihydroxycyclohexa-2,4-dien-1-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(1,6-dihydroxycyclohexa-2,4-dien-1-yl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(1,6-dihydroxycyclohexa-2,4-dien-1-yl)amino]propanoic acid is C[C@H](NC1(O)C=CC=CC1O)C(=O)O.
What is the InChIKey of (2S)-2-[(1,6-dihydroxycyclohexa-2,4-dien-1-yl)amino]propanoic acid?
The InChIKey is PDDPSPNAYJTELN-PTNSZRNDSA-N. The full InChI is InChI=1S/C9H13NO4/c1-6(8(12)13)10-9(14)5-3-2-4-7(9)11/h2-7,10-11,14H,1H3,(H,12,13)/t6-,7?,9?/m0/s1.
What are the key properties of (2S)-2-[(1,6-dihydroxycyclohexa-2,4-dien-1-yl)amino]propanoic acid?
(2S)-2-[(1,6-dihydroxycyclohexa-2,4-dien-1-yl)amino]propanoic acid has a molecular weight of 199.21 g/mol, XLogP of -0.78, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,6-dihydroxycyclohexa-2,4-dien-1-yl)amino]propanoic acid is sourced from PubChem (CID 67326058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).