(2S)-3-(1H-indol-3-yl)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid

C19H20N4O5 — CID 7556703

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid
SMILESCC(C)N1C(=O)NC(=O)[C@H](/C=N/[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C1=O
InChIInChI=1S/C19H20N4O5/c1-10(2)23-17(25)13(16(24)22-19(23)28)9-21-15(18(26)27)7-11-8-20-14-6-4-3-5-12(11)14/h3-6,8-10,13,15,20H,7H2,1-2H3,(H,26,27)(H,22,24,28)/b21-9+/t13-,15-/m0/s1
InChIKeyMCJHIYXGFVBRTB-AUGGPOPHSA-N
MW384.39 g/mol
LogP1.34
Rot. Bonds6

About (2S)-3-(1H-indol-3-yl)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid (PubChem CID 7556703) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid
PubChem CID7556703
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid
SMILESCC(C)N1C(=O)NC(=O)[C@H](/C=N/[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C1=O
InChIInChI=1S/C19H20N4O5/c1-10(2)23-17(25)13(16(24)22-19(23)28)9-21-15(18(26)27)7-11-8-20-14-6-4-3-5-12(11)14/h3-6,8-10,13,15,20H,7H2,1-2H3,(H,26,27)(H,22,24,28)/b21-9+/t13-,15-/m0/s1
InChIKeyMCJHIYXGFVBRTB-AUGGPOPHSA-N
XLogP1.34
TPSA131.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid
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CID 10355890
(2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid
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(2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid
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(2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid
CID 87649532
(5R)-1-[(2S)-butan-2-yl]-5-[2-(1H-indol-3-yl)ethyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7519354
(2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135957728
(2S)-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135531203
methyl (2R)-3-(1H-indol-3-yl)-2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propanoate
CID 7461818
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
2-[1-(1H-indol-3-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3160835
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid
CID 6589729

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid (CID 7556703) is (2S)-3-(1H-indol-3-yl)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid is CC(C)N1C(=O)NC(=O)[C@H](/C=N/[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C1=O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid?
The InChIKey is MCJHIYXGFVBRTB-AUGGPOPHSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-10(2)23-17(25)13(16(24)22-19(23)28)9-21-15(18(26)27)7-11-8-20-14-6-4-3-5-12(11)14/h3-6,8-10,13,15,20H,7H2,1-2H3,(H,26,27)(H,22,24,28)/b21-9+/t13-,15-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid has a molecular weight of 384.39 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid is sourced from PubChem (CID 7556703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).