(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide

C19H32N4O2 — CID 59297631

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@@H](N)Cc1ccccc1)C(C)C
InChIInChI=1S/C19H32N4O2/c1-5-21-19(25)17(13(2)3)23-18(24)14(4)22-12-16(20)11-15-9-7-6-8-10-15/h6-10,13-14,16-17,22H,5,11-12,20H2,1-4H3,(H,21,25)(H,23,24)/t14-,16-,17-/m0/s1
InChIKeyIACHTXZCZQJYRT-XIRDDKMYSA-N
MW348.49 g/mol
LogP0.81
Rot. Bonds10

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide (PubChem CID 59297631) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
PubChem CID59297631
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@@H](N)Cc1ccccc1)C(C)C
InChIInChI=1S/C19H32N4O2/c1-5-21-19(25)17(13(2)3)23-18(24)14(4)22-12-16(20)11-15-9-7-6-8-10-15/h6-10,13-14,16-17,22H,5,11-12,20H2,1-4H3,(H,21,25)(H,23,24)/t14-,16-,17-/m0/s1
InChIKeyIACHTXZCZQJYRT-XIRDDKMYSA-N
XLogP0.81
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropyl]amino]propanoyl]amino]-N-ethylbutanamide
CID 59297755
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3,5-difluorophenyl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
CID 59298077
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-benzothiazol-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
CID 58024184
(2S)-2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]propanoylamino]-N-ethyl-3-methylbutanamide
CID 143299792
3-N-benzyl-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-N-methylbenzene-1,3-dicarboxamide
CID 59297907
1-N-[2-(2-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
CID 59298087
2-[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18240137
3-N-benzyl-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 59297668
3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[1-(2-methylpyrazol-3-yl)ethyl]benzene-1,3-dicarboxamide
CID 59297641
2-amino-N-ethyl-3-phenylpropanamide;hydrochloride
CID 53409094
3-N-[(2S)-1-[[1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[ethyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 143299678
N-ethyl-2-methyl-3-phenylpropanamide
CID 58846627

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide (CID 59297631) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@@H](N)Cc1ccccc1)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The InChIKey is IACHTXZCZQJYRT-XIRDDKMYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-5-21-19(25)17(13(2)3)23-18(24)14(4)22-12-16(20)11-15-9-7-6-8-10-15/h6-10,13-14,16-17,22H,5,11-12,20H2,1-4H3,(H,21,25)(H,23,24)/t14-,16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide has a molecular weight of 348.49 g/mol, XLogP of 0.81, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide is sourced from PubChem (CID 59297631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).