(2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid

C14H17N3O4 — CID 175828228

IUPAC(2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid
SMILESC[C@H](NN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O
InChIInChI=1S/C14H17N3O4/c1-8(13(18)19)16-17-12(14(20)21)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15-17H,6H2,1H3,(H,18,19)(H,20,21)/t8-,12-/m0/s1
InChIKeyGDXXSEKBKCNBIP-UFBFGSQYSA-N
MW291.31 g/mol
LogP0.73
Rot. Bonds7

About (2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 175828228) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid
PubChem CID175828228
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name(2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid
SMILESC[C@H](NN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O
InChIInChI=1S/C14H17N3O4/c1-8(13(18)19)16-17-12(14(20)21)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15-17H,6H2,1H3,(H,18,19)(H,20,21)/t8-,12-/m0/s1
InChIKeyGDXXSEKBKCNBIP-UFBFGSQYSA-N
XLogP0.73
TPSA114.45 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 70019941
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
2-(1H-indol-3-ylmethylamino)propanoic acid
CID 62324113
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid
CID 87366528
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
(2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid
CID 67623773
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18238846

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid (CID 175828228) is (2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid is C[C@H](NN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is GDXXSEKBKCNBIP-UFBFGSQYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-8(13(18)19)16-17-12(14(20)21)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15-17H,6H2,1H3,(H,18,19)(H,20,21)/t8-,12-/m0/s1.
What are the key properties of (2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 291.31 g/mol, XLogP of 0.73, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 175828228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).