calcium (2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoate

C18H22CaN3O4+ — CID 110187481

IUPACcalcium (2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Ca+2]
InChIInChI=1S/C18H23N3O4.Ca/c1-3-6-16(22)20-11(2)17(23)21-15(18(24)25)9-12-10-19-14-8-5-4-7-13(12)14;/h4-5,7-8,10-11,15,19H,3,6,9H2,1-2H3,(H,20,22)(H,21,23)(H,24,25);/q;+2/p-1/t11-,15-;/m0./s1
InChIKeyUIUVTKUNYRANMG-JDOFTSHGSA-M
MW384.47 g/mol
LogP-0.13
Rot. Bonds8

About calcium (2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoate

calcium (2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 110187481) has the molecular formula C18H22CaN3O4+ and a molecular weight of 384.47 g/mol. Its IUPAC name is calcium (2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namecalcium (2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID110187481
Molecular FormulaC18H22CaN3O4+
Molecular Weight384.47 g/mol
Exact Mass384.12
IUPAC Namecalcium (2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Ca+2]
InChIInChI=1S/C18H23N3O4.Ca/c1-3-6-16(22)20-11(2)17(23)21-15(18(24)25)9-12-10-19-14-8-5-4-7-13(12)14;/h4-5,7-8,10-11,15,19H,3,6,9H2,1-2H3,(H,20,22)(H,21,23)(H,24,25);/q;+2/p-1/t11-,15-;/m0./s1
InChIKeyUIUVTKUNYRANMG-JDOFTSHGSA-M
XLogP-0.13
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
CID 6992139
4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 7310734
(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 86308240
(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653
N-[1-(1H-indol-3-yl)propan-2-yl]butanamide
CID 5022905
calcium (2S)-2-[[2-(hexanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 110187486
(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 7091278
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
disodium bis((2S)-2-[[(4R)-4,5-diamino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoate)
CID 153409049
(2R)-N-[(2R)-butan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]propanamide
CID 52781483
(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-N-propylpropanamide
CID 27860985
disodium;3-(1H-indol-3-yl)-2-(3-methylbutanoylamino)propanoate;methane;3-methylbutanoate
CID 159379842

Frequently Asked Questions

What is the IUPAC name of calcium (2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of calcium (2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 110187481) is calcium (2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for calcium (2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for calcium (2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoate is CCCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium (2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is UIUVTKUNYRANMG-JDOFTSHGSA-M. The full InChI is InChI=1S/C18H23N3O4.Ca/c1-3-6-16(22)20-11(2)17(23)21-15(18(24)25)9-12-10-19-14-8-5-4-7-13(12)14;/h4-5,7-8,10-11,15,19H,3,6,9H2,1-2H3,(H,20,22)(H,21,23)(H,24,25);/q;+2/p-1/t11-,15-;/m0./s1.
What are the key properties of calcium (2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
calcium (2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 384.47 g/mol, XLogP of -0.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium (2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 110187481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).