sodium (2S)-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoate

C16H18N3NaO5 — CID 142770271

IUPACsodium (2S)-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESN[C@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+]
InChIInChI=1S/C16H19N3O5.Na/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12;/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24);/q;+1/p-1/t11-,13+;/m1./s1
InChIKeyPPOXPZSKKYHJRX-YLAFAASESA-M
MW355.33 g/mol
LogP-3.86
Rot. Bonds8

About sodium (2S)-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoate

sodium (2S)-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 142770271) has the molecular formula C16H18N3NaO5 and a molecular weight of 355.33 g/mol. Its IUPAC name is sodium (2S)-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namesodium (2S)-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID142770271
Molecular FormulaC16H18N3NaO5
Molecular Weight355.33 g/mol
Exact Mass355.11
IUPAC Namesodium (2S)-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESN[C@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+]
InChIInChI=1S/C16H19N3O5.Na/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12;/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24);/q;+1/p-1/t11-,13+;/m1./s1
InChIKeyPPOXPZSKKYHJRX-YLAFAASESA-M
XLogP-3.86
TPSA148.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 5-3.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

CID 131876423
CID 131876423
4-amino-5-[[3-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263727
4-amino-5-[[3-carboxy-1-[[4-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263767
4-amino-5-[[1-(1-carboxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18220450
(4S)-4-amino-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 145455524
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 18264392
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 22699724
disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate)
CID 153409049
4-amino-5-[[1-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699733
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264792
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262811
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699437

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of sodium (2S)-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 142770271) is sodium (2S)-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for sodium (2S)-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for sodium (2S)-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoate is N[C@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is PPOXPZSKKYHJRX-YLAFAASESA-M. The full InChI is InChI=1S/C16H19N3O5.Na/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12;/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24);/q;+1/p-1/t11-,13+;/m1./s1.
What are the key properties of sodium (2S)-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoate?
sodium (2S)-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 355.33 g/mol, XLogP of -3.86, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 142770271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).