calcium (2S)-2-[[2-(hexanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate

C19H24CaN3O4+ — CID 110187486

IUPACcalcium (2S)-2-[[2-(hexanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Ca+2]
InChIInChI=1S/C19H25N3O4.Ca/c1-2-3-4-9-17(23)21-12-18(24)22-16(19(25)26)10-13-11-20-15-8-6-5-7-14(13)15;/h5-8,11,16,20H,2-4,9-10,12H2,1H3,(H,21,23)(H,22,24)(H,25,26);/q;+2/p-1/t16-;/m0./s1
InChIKeyFFFRDQNJAFWJCD-NTISSMGPSA-M
MW398.50 g/mol
LogP0.26
Rot. Bonds10

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

calcium (2S)-2-[[2-(hexanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 110187486) has the molecular formula C19H24CaN3O4+ and a molecular weight of 398.50 g/mol. Its IUPAC name is calcium (2S)-2-[[2-(hexanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namecalcium (2S)-2-[[2-(hexanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID110187486
Molecular FormulaC19H24CaN3O4+
Molecular Weight398.50 g/mol
Exact Mass398.14
IUPAC Namecalcium (2S)-2-[[2-(hexanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Ca+2]
InChIInChI=1S/C19H25N3O4.Ca/c1-2-3-4-9-17(23)21-12-18(24)22-16(19(25)26)10-13-11-20-15-8-6-5-7-14(13)15;/h5-8,11,16,20H,2-4,9-10,12H2,1H3,(H,21,23)(H,22,24)(H,25,26);/q;+2/p-1/t16-;/m0./s1
InChIKeyFFFRDQNJAFWJCD-NTISSMGPSA-M
XLogP0.26
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-(decanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoate
CID 21122288
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide
CID 135165358
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
(2S)-3-(1H-indol-3-yl)-2-[[(Z)-pentadec-9-enoyl]amino]propanoic acid
CID 171117057
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 171117064
2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 122376498
(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653
calcium (2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 110187481
4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 7310734

Frequently Asked Questions

What is the IUPAC name of calcium (2S)-2-[[2-(hexanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of calcium (2S)-2-[[2-(hexanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate (CID 110187486) is calcium (2S)-2-[[2-(hexanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for calcium (2S)-2-[[2-(hexanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for calcium (2S)-2-[[2-(hexanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate is CCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium (2S)-2-[[2-(hexanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is FFFRDQNJAFWJCD-NTISSMGPSA-M. The full InChI is InChI=1S/C19H25N3O4.Ca/c1-2-3-4-9-17(23)21-12-18(24)22-16(19(25)26)10-13-11-20-15-8-6-5-7-14(13)15;/h5-8,11,16,20H,2-4,9-10,12H2,1H3,(H,21,23)(H,22,24)(H,25,26);/q;+2/p-1/t16-;/m0./s1.
What are the key properties of calcium (2S)-2-[[2-(hexanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
calcium (2S)-2-[[2-(hexanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 398.50 g/mol, XLogP of 0.26, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium (2S)-2-[[2-(hexanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 110187486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).