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

C20H29N3O4 — CID 46233654

IUPAC(2S)-2-[[(3S)-2-[(2S)-2-amino-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C20H29N3O4/c1-11(2)16(21)19(25)23-10-14-8-6-5-7-13(14)9-15(23)18(24)22-17(12(3)4)20(26)27/h5-8,11-12,15-17H,9-10,21H2,1-4H3,(H,22,24)(H,26,27)/t15-,16-,17-/m0/s1
InChIKeyARHUFNDHFXNFSW-ULQDDVLXSA-N
MW375.47 g/mol
LogP1.15
Rot. Bonds6

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

(2S)-2-[[(3S)-2-[(2S)-2-amino-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 46233654) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2S)-2-[[(3S)-2-[(2S)-2-amino-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-2-[(2S)-2-amino-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-methylbutanoic acid
PubChem CID46233654
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name(2S)-2-[[(3S)-2-[(2S)-2-amino-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C20H29N3O4/c1-11(2)16(21)19(25)23-10-14-8-6-5-7-13(14)9-15(23)18(24)22-17(12(3)4)20(26)27/h5-8,11-12,15-17H,9-10,21H2,1-4H3,(H,22,24)(H,26,27)/t15-,16-,17-/m0/s1
InChIKeyARHUFNDHFXNFSW-ULQDDVLXSA-N
XLogP1.15
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-2-[(2S)-2-amino-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(3S)-2-[(2S)-2-amino-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-methylbutanoic acid (CID 46233654) is (2S)-2-[[(3S)-2-[(2S)-2-amino-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-2-[(2S)-2-amino-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-2-[(2S)-2-amino-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(3S)-2-[(2S)-2-amino-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is ARHUFNDHFXNFSW-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-11(2)16(21)19(25)23-10-14-8-6-5-7-13(14)9-15(23)18(24)22-17(12(3)4)20(26)27/h5-8,11-12,15-17H,9-10,21H2,1-4H3,(H,22,24)(H,26,27)/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-2-[(2S)-2-amino-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(3S)-2-[(2S)-2-amino-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 375.47 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-2-[(2S)-2-amino-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 46233654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).