(2S)-2-[[(3S)-2-[(2S)-2-amino-3-carboxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanedioic acid

C18H21N3O8 — CID 46233121

IUPAC(2S)-2-[[(3S)-2-[(2S)-2-amino-3-carboxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanedioic acid
SMILESN[C@@H](CC(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C18H21N3O8/c19-11(6-14(22)23)17(27)21-8-10-4-2-1-3-9(10)5-13(21)16(26)20-12(18(28)29)7-15(24)25/h1-4,11-13H,5-8,19H2,(H,20,26)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13-/m0/s1
InChIKeyIAUOYSKWLPREFT-AVGNSLFASA-N
MW407.38 g/mol
LogP-1.21
Rot. Bonds8

About (2S)-2-[[(3S)-2-[(2S)-2-amino-3-carboxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanedioic acid

(2S)-2-[[(3S)-2-[(2S)-2-amino-3-carboxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanedioic acid (PubChem CID 46233121) has the molecular formula C18H21N3O8 and a molecular weight of 407.38 g/mol. Its IUPAC name is (2S)-2-[[(3S)-2-[(2S)-2-amino-3-carboxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-2-[(2S)-2-amino-3-carboxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanedioic acid
PubChem CID46233121
Molecular FormulaC18H21N3O8
Molecular Weight407.38 g/mol
Exact Mass407.13
IUPAC Name(2S)-2-[[(3S)-2-[(2S)-2-amino-3-carboxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanedioic acid
SMILESN[C@@H](CC(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C18H21N3O8/c19-11(6-14(22)23)17(27)21-8-10-4-2-1-3-9(10)5-13(21)16(26)20-12(18(28)29)7-15(24)25/h1-4,11-13H,5-8,19H2,(H,20,26)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13-/m0/s1
InChIKeyIAUOYSKWLPREFT-AVGNSLFASA-N
XLogP-1.21
TPSA187.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 5-1.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-2-[(2S)-2-amino-3-carboxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(3S)-2-[(2S)-2-amino-3-carboxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanedioic acid (CID 46233121) is (2S)-2-[[(3S)-2-[(2S)-2-amino-3-carboxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(3S)-2-[(2S)-2-amino-3-carboxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(3S)-2-[(2S)-2-amino-3-carboxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanedioic acid is N[C@@H](CC(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-2-[(2S)-2-amino-3-carboxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanedioic acid?
The InChIKey is IAUOYSKWLPREFT-AVGNSLFASA-N. The full InChI is InChI=1S/C18H21N3O8/c19-11(6-14(22)23)17(27)21-8-10-4-2-1-3-9(10)5-13(21)16(26)20-12(18(28)29)7-15(24)25/h1-4,11-13H,5-8,19H2,(H,20,26)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-2-[(2S)-2-amino-3-carboxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanedioic acid?
(2S)-2-[[(3S)-2-[(2S)-2-amino-3-carboxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanedioic acid has a molecular weight of 407.38 g/mol, XLogP of -1.21, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-2-[(2S)-2-amino-3-carboxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 46233121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).