sodium (2S)-2-[[(2R)-2-(deuterioamino)-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate

C19H24N3NaO5 — CID 142735233

IUPACsodium (2S)-2-[[(2R)-2-(deuterioamino)-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate
SMILES[2H]N[C@H](Cc1cn(C(=O)OC)c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)[O-].[Na+]
InChIInChI=1S/C19H25N3O5.Na/c1-3-4-8-15(18(24)25)21-17(23)14(20)10-12-11-22(19(26)27-2)16-9-6-5-7-13(12)16;/h5-7,9,11,14-15H,3-4,8,10,20H2,1-2H3,(H,21,23)(H,24,25);/q;+1/p-1/t14-,15+;/m1./s1/i/hD
InChIKeyUOHQEULGUIDSIS-VBQBWDRNSA-M
MW398.41 g/mol
LogP-2.45
Rot. Bonds9

About sodium (2S)-2-[[(2R)-2-(deuterioamino)-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate

sodium (2S)-2-[[(2R)-2-(deuterioamino)-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate (PubChem CID 142735233) has the molecular formula C19H24N3NaO5 and a molecular weight of 398.41 g/mol. Its IUPAC name is sodium (2S)-2-[[(2R)-2-(deuterioamino)-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate.

Molecular Properties

Compound Namesodium (2S)-2-[[(2R)-2-(deuterioamino)-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate
PubChem CID142735233
Molecular FormulaC19H24N3NaO5
Molecular Weight398.41 g/mol
Exact Mass398.17
IUPAC Namesodium (2S)-2-[[(2R)-2-(deuterioamino)-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate
SMILES[2H]N[C@H](Cc1cn(C(=O)OC)c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)[O-].[Na+]
InChIInChI=1S/C19H25N3O5.Na/c1-3-4-8-15(18(24)25)21-17(23)14(20)10-12-11-22(19(26)27-2)16-9-6-5-7-13(12)16;/h5-7,9,11,14-15H,3-4,8,10,20H2,1-2H3,(H,21,23)(H,24,25);/q;+1/p-1/t14-,15+;/m1./s1/i/hD
InChIKeyUOHQEULGUIDSIS-VBQBWDRNSA-M
XLogP-2.45
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 5-2.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze sodium (2S)-2-[[(2R)-2-(deuterioamino)-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate with MolForge

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Related Compounds

sodium (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate
CID 16759603
methyl 3-(aminomethyl)indole-1-carboxylate
CID 155065457
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
methyl 3-[3-[[(2R)-1-[4-(dihydroxyamino)oxybutoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate
CID 89145172
methyl 3-[3-[[1-[3-(dihydroxyamino)oxypropoxy]-1-oxohexan-2-yl]amino]-2-[[2-[(2,6-dimethylpiperidine-1-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-oxopropyl]indole-1-carboxylate
CID 70639613
2-(1-methoxycarbonylindol-3-yl)acetic acid
CID 58375530
tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
CID 131981855
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(octadecanoylamino)propanoyl]amino]propanoic acid
CID 71490094
(2R)-2-[(2,2-diphenylacetyl)amino]hexanoate
CID 7459794
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175839314
(2S)-3-[1-[(2S)-2-amino-4-methylpentanoyl]indol-3-yl]-2-[(6-methoxy-5-methyl-6-oxo-2-sulfanylhexanoyl)amino]propanoic acid
CID 57094442

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[[(2R)-2-(deuterioamino)-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate?
The IUPAC name of sodium (2S)-2-[[(2R)-2-(deuterioamino)-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate (CID 142735233) is sodium (2S)-2-[[(2R)-2-(deuterioamino)-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate.
What is the SMILES notation for sodium (2S)-2-[[(2R)-2-(deuterioamino)-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate?
The canonical SMILES for sodium (2S)-2-[[(2R)-2-(deuterioamino)-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate is [2H]N[C@H](Cc1cn(C(=O)OC)c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-[[(2R)-2-(deuterioamino)-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate?
The InChIKey is UOHQEULGUIDSIS-VBQBWDRNSA-M. The full InChI is InChI=1S/C19H25N3O5.Na/c1-3-4-8-15(18(24)25)21-17(23)14(20)10-12-11-22(19(26)27-2)16-9-6-5-7-13(12)16;/h5-7,9,11,14-15H,3-4,8,10,20H2,1-2H3,(H,21,23)(H,24,25);/q;+1/p-1/t14-,15+;/m1./s1/i/hD.
What are the key properties of sodium (2S)-2-[[(2R)-2-(deuterioamino)-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate?
sodium (2S)-2-[[(2R)-2-(deuterioamino)-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate has a molecular weight of 398.41 g/mol, XLogP of -2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-[[(2R)-2-(deuterioamino)-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate is sourced from PubChem (CID 142735233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).