(2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-phenylpropanoic acid

C17H16N2O5 — CID 56834363

IUPAC(2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-phenylpropanoic acid
SMILESCC(=O)NC1=CC(=O)C(N[C@@H](Cc2ccccc2)C(=O)O)=CC1=O
InChIInChI=1S/C17H16N2O5/c1-10(20)18-12-8-16(22)13(9-15(12)21)19-14(17(23)24)7-11-5-3-2-4-6-11/h2-6,8-9,14,19H,7H2,1H3,(H,18,20)(H,23,24)/t14-/m0/s1
InChIKeyJIPASBHCRXZNBN-AWEZNQCLSA-N
MW328.32 g/mol
LogP0.33
Rot. Bonds6

About (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-phenylpropanoic acid

(2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-phenylpropanoic acid (PubChem CID 56834363) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-phenylpropanoic acid
PubChem CID56834363
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name(2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-phenylpropanoic acid
SMILESCC(=O)NC1=CC(=O)C(N[C@@H](Cc2ccccc2)C(=O)O)=CC1=O
InChIInChI=1S/C17H16N2O5/c1-10(20)18-12-8-16(22)13(9-15(12)21)19-14(17(23)24)7-11-5-3-2-4-6-11/h2-6,8-9,14,19H,7H2,1H3,(H,18,20)(H,23,24)/t14-/m0/s1
InChIKeyJIPASBHCRXZNBN-AWEZNQCLSA-N
XLogP0.33
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid
CID 22116200
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
N-(3,5-dimethylphenyl)-2-[(1,4-dioxonaphthalen-2-yl)amino]-3-phenylpropanamide
CID 175111130
(2R)-2-(acridin-9-ylamino)-3-phenylpropanoic acid
CID 7723199
(3S)-3-(hydroxyamino)-4-phenylbutan-2-one
CID 121371812
3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid
CID 15696726
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
2-[(1-fluoro-2-oxopropyl)amino]-3-phenylpropanoic acid
CID 139761014

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-phenylpropanoic acid (CID 56834363) is (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-phenylpropanoic acid is CC(=O)NC1=CC(=O)C(N[C@@H](Cc2ccccc2)C(=O)O)=CC1=O.
What is the InChIKey of (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-phenylpropanoic acid?
The InChIKey is JIPASBHCRXZNBN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-10(20)18-12-8-16(22)13(9-15(12)21)19-14(17(23)24)7-11-5-3-2-4-6-11/h2-6,8-9,14,19H,7H2,1H3,(H,18,20)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-phenylpropanoic acid?
(2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-phenylpropanoic acid has a molecular weight of 328.32 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-acetamido-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 56834363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).