(2S)-2-[[2-[(2-chloroacetyl)amino]acetyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid

C13H17ClN2O5 — CID 70539560

IUPAC(2S)-2-[[2-[(2-chloroacetyl)amino]acetyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid
SMILESO=C(CCl)NCC(=O)N[C@@H](CC1C=CC(O)=CC1)C(=O)O
InChIInChI=1S/C13H17ClN2O5/c14-6-11(18)15-7-12(19)16-10(13(20)21)5-8-1-3-9(17)4-2-8/h1,3-4,8,10,17H,2,5-7H2,(H,15,18)(H,16,19)(H,20,21)/t8?,10-/m0/s1
InChIKeyWYTKSAJIANNHLW-HTLJXXAVSA-N
MW316.74 g/mol
LogP0.32
Rot. Bonds7

About (2S)-2-[[2-[(2-chloroacetyl)amino]acetyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid

(2S)-2-[[2-[(2-chloroacetyl)amino]acetyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid (PubChem CID 70539560) has the molecular formula C13H17ClN2O5 and a molecular weight of 316.74 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-chloroacetyl)amino]acetyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2-chloroacetyl)amino]acetyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid
PubChem CID70539560
Molecular FormulaC13H17ClN2O5
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Name(2S)-2-[[2-[(2-chloroacetyl)amino]acetyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid
SMILESO=C(CCl)NCC(=O)N[C@@H](CC1C=CC(O)=CC1)C(=O)O
InChIInChI=1S/C13H17ClN2O5/c14-6-11(18)15-7-12(19)16-10(13(20)21)5-8-1-3-9(17)4-2-8/h1,3-4,8,10,17H,2,5-7H2,(H,15,18)(H,16,19)(H,20,21)/t8?,10-/m0/s1
InChIKeyWYTKSAJIANNHLW-HTLJXXAVSA-N
XLogP0.32
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetamido-3-(4-chlorocyclohexa-2,4-dien-1-yl)propanoic acid
CID 70258418
(2S)-2-[[(2S)-2-[acetyl(thiophen-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid
CID 70562116
(2R)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 68551431
3-cyclopropyl-2-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]propanoic acid
CID 120535828
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406
(2S)-2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 68984781
(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
CID 2795110
(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[(2-chloroacetyl)amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]hexanoic acid
CID 59710612
diethyl 2-[[2-[(2-chloroacetyl)amino]acetyl]amino]propanedioate
CID 15053734
(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 101431726
(2R)-2-[(2-chloroacetyl)amino]dodecanoic acid
CID 10541619
2-[[2-(3-oxobutanoylamino)acetyl]amino]-3-sulfanylpropanoic acid
CID 10563410

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-chloroacetyl)amino]acetyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-[(2-chloroacetyl)amino]acetyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid (CID 70539560) is (2S)-2-[[2-[(2-chloroacetyl)amino]acetyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(2-chloroacetyl)amino]acetyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-[(2-chloroacetyl)amino]acetyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid is O=C(CCl)NCC(=O)N[C@@H](CC1C=CC(O)=CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(2-chloroacetyl)amino]acetyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid?
The InChIKey is WYTKSAJIANNHLW-HTLJXXAVSA-N. The full InChI is InChI=1S/C13H17ClN2O5/c14-6-11(18)15-7-12(19)16-10(13(20)21)5-8-1-3-9(17)4-2-8/h1,3-4,8,10,17H,2,5-7H2,(H,15,18)(H,16,19)(H,20,21)/t8?,10-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2-chloroacetyl)amino]acetyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid?
(2S)-2-[[2-[(2-chloroacetyl)amino]acetyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid has a molecular weight of 316.74 g/mol, XLogP of 0.32, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2-chloroacetyl)amino]acetyl]amino]-3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoic acid is sourced from PubChem (CID 70539560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).