(3S)-3-amino-4-[[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C20H22F3N3O6 — CID 118226744

IUPAC(3S)-3-amino-4-[[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NCc1cccc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O4.C2HF3O2/c1-11(21-18(25)15(19)9-16(22)23)17(24)20-10-13-7-4-6-12-5-2-3-8-14(12)13;3-2(4,5)1(6)7/h2-8,11,15H,9-10,19H2,1H3,(H,20,24)(H,21,25)(H,22,23);(H,6,7)/t11-,15-;/m0./s1
InChIKeyWBRWTVZDQCSMEY-JDOFTSHGSA-N
MW457.41 g/mol
LogP1.40
Rot. Bonds7

About (3S)-3-amino-4-[[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

(3S)-3-amino-4-[[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 118226744) has the molecular formula C20H22F3N3O6 and a molecular weight of 457.41 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID118226744
Molecular FormulaC20H22F3N3O6
Molecular Weight457.41 g/mol
Exact Mass457.15
IUPAC Name(3S)-3-amino-4-[[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NCc1cccc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O4.C2HF3O2/c1-11(21-18(25)15(19)9-16(22)23)17(24)20-10-13-7-4-6-12-5-2-3-8-14(12)13;3-2(4,5)1(6)7/h2-8,11,15H,9-10,19H2,1H3,(H,20,24)(H,21,25)(H,22,23);(H,6,7)/t11-,15-;/m0./s1
InChIKeyWBRWTVZDQCSMEY-JDOFTSHGSA-N
XLogP1.40
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-4-[[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-4-methyl-N-(naphthalen-1-ylmethyl)pentanamide
CID 62368287
3-methyl-5-(naphthalen-1-ylmethylamino)-5-oxopentanoic acid
CID 62965446
(2R)-2-amino-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-methylpentanamide
CID 15296843
(2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide
CID 118234330
2-amino-3-methyl-N-(naphthalen-1-ylmethyl)pentanamide
CID 62368637
3-amino-4-(1H-indol-3-ylmethylamino)-4-oxobutanoic acid
CID 115181305
2-methyl-3-(methylamino)-N-(naphthalen-1-ylmethyl)propanamide;hydrochloride
CID 119709567
(2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide
CID 129093845
(2S)-N'-[(2-methylpropan-2-yl)oxy]-2-[(2-morpholin-4-ylacetyl)amino]-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanediamide
CID 129071788
2-amino-3-methyl-N-(naphthalen-1-ylmethyl)pentanamide;hydrochloride
CID 119709573
(2S)-2-amino-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]butanamide
CID 139397810
3-(ethylamino)-2-methyl-N-(naphthalen-1-ylmethyl)propanamide
CID 62839648

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 118226744) is (3S)-3-amino-4-[[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NCc1cccc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WBRWTVZDQCSMEY-JDOFTSHGSA-N. The full InChI is InChI=1S/C18H21N3O4.C2HF3O2/c1-11(21-18(25)15(19)9-16(22)23)17(24)20-10-13-7-4-6-12-5-2-3-8-14(12)13;3-2(4,5)1(6)7/h2-8,11,15H,9-10,19H2,1H3,(H,20,24)(H,21,25)(H,22,23);(H,6,7)/t11-,15-;/m0./s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
(3S)-3-amino-4-[[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 457.41 g/mol, XLogP of 1.40, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118226744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).