(2R,4R)-4-[[(2S)-2-formylpyrrolidin-1-yl]amino]-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid

C19H23N3O6 — CID 89190869

IUPAC(2R,4R)-4-[[(2S)-2-formylpyrrolidin-1-yl]amino]-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid
SMILESO=C[C@@H]1CCCN1N[C@H](C[C@](O)(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O
InChIInChI=1S/C19H23N3O6/c23-11-13-4-3-7-22(13)21-16(17(24)25)9-19(28,18(26)27)8-12-10-20-15-6-2-1-5-14(12)15/h1-2,5-6,10-11,13,16,20-21,28H,3-4,7-9H2,(H,24,25)(H,26,27)/t13-,16+,19+/m0/s1
InChIKeyTYUBMDDDNJTNDN-URKNILKWSA-N
MW389.41 g/mol
LogP0.54
Rot. Bonds9

About (2R,4R)-4-[[(2S)-2-formylpyrrolidin-1-yl]amino]-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid

(2R,4R)-4-[[(2S)-2-formylpyrrolidin-1-yl]amino]-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid (PubChem CID 89190869) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is (2R,4R)-4-[[(2S)-2-formylpyrrolidin-1-yl]amino]-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid.

Molecular Properties

Compound Name(2R,4R)-4-[[(2S)-2-formylpyrrolidin-1-yl]amino]-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid
PubChem CID89190869
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Name(2R,4R)-4-[[(2S)-2-formylpyrrolidin-1-yl]amino]-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid
SMILESO=C[C@@H]1CCCN1N[C@H](C[C@](O)(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O
InChIInChI=1S/C19H23N3O6/c23-11-13-4-3-7-22(13)21-16(17(24)25)9-19(28,18(26)27)8-12-10-20-15-6-2-1-5-14(12)15/h1-2,5-6,10-11,13,16,20-21,28H,3-4,7-9H2,(H,24,25)(H,26,27)/t13-,16+,19+/m0/s1
InChIKeyTYUBMDDDNJTNDN-URKNILKWSA-N
XLogP0.54
TPSA142.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-hydroxy-2-(1H-indol-3-ylmethyl)-4-oxopentanedioic acid
CID 11601732
(2R,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)-5-oxohexanoic acid
CID 58835525
2-hydroxy-2-(1H-indol-3-ylmethyl)-4,5-dioxohexanoic acid
CID 59215234
2-formamido-2-(1H-indol-3-ylmethyl)propanedioic acid
CID 131861754
(2R,4S)-2-amino-5-(ethylamino)-4-hydroxy-4-(1H-indol-3-ylmethyl)-5-oxopentanoic acid
CID 11244087
(2R,4Z)-2-hydroxy-4-hydroxyimino-2-(1H-indol-3-ylmethyl)pentanedioic acid
CID 10173410
2-(cyclopropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 68626670
(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid
CID 87366528
1-cyclopentyl-2-(1H-indol-3-yl)ethanone
CID 126509630
2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 119201566
1-(1H-indol-3-yl)pyrrolidine-2-carbaldehyde
CID 174747478
[2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-phenylmethanone
CID 113086415

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[[(2S)-2-formylpyrrolidin-1-yl]amino]-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid?
The IUPAC name of (2R,4R)-4-[[(2S)-2-formylpyrrolidin-1-yl]amino]-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid (CID 89190869) is (2R,4R)-4-[[(2S)-2-formylpyrrolidin-1-yl]amino]-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid.
What is the SMILES notation for (2R,4R)-4-[[(2S)-2-formylpyrrolidin-1-yl]amino]-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid?
The canonical SMILES for (2R,4R)-4-[[(2S)-2-formylpyrrolidin-1-yl]amino]-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid is O=C[C@@H]1CCCN1N[C@H](C[C@](O)(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O.
What is the InChIKey of (2R,4R)-4-[[(2S)-2-formylpyrrolidin-1-yl]amino]-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid?
The InChIKey is TYUBMDDDNJTNDN-URKNILKWSA-N. The full InChI is InChI=1S/C19H23N3O6/c23-11-13-4-3-7-22(13)21-16(17(24)25)9-19(28,18(26)27)8-12-10-20-15-6-2-1-5-14(12)15/h1-2,5-6,10-11,13,16,20-21,28H,3-4,7-9H2,(H,24,25)(H,26,27)/t13-,16+,19+/m0/s1.
What are the key properties of (2R,4R)-4-[[(2S)-2-formylpyrrolidin-1-yl]amino]-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid?
(2R,4R)-4-[[(2S)-2-formylpyrrolidin-1-yl]amino]-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid has a molecular weight of 389.41 g/mol, XLogP of 0.54, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[[(2S)-2-formylpyrrolidin-1-yl]amino]-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid is sourced from PubChem (CID 89190869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).