(2S)-2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]propanoylamino]-N-ethyl-3-methylbutanamide

C16H29N5O2S — CID 143299792

IUPAC(2S)-2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]propanoylamino]-N-ethyl-3-methylbutanamide
SMILESCCNC(=O)[C@@H](NC(=O)C(C)NC[C@@H](N)Cc1cscn1)C(C)C
InChIInChI=1S/C16H29N5O2S/c1-5-18-16(23)14(10(2)3)21-15(22)11(4)19-7-12(17)6-13-8-24-9-20-13/h8-12,14,19H,5-7,17H2,1-4H3,(H,18,23)(H,21,22)/t11?,12-,14-/m0/s1
InChIKeyDGHWSJULBDINTN-WGIUUAEBSA-N
MW355.51 g/mol
LogP0.27
Rot. Bonds10

About (2S)-2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]propanoylamino]-N-ethyl-3-methylbutanamide

(2S)-2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]propanoylamino]-N-ethyl-3-methylbutanamide (PubChem CID 143299792) has the molecular formula C16H29N5O2S and a molecular weight of 355.51 g/mol. Its IUPAC name is (2S)-2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]propanoylamino]-N-ethyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]propanoylamino]-N-ethyl-3-methylbutanamide
PubChem CID143299792
Molecular FormulaC16H29N5O2S
Molecular Weight355.51 g/mol
Exact Mass355.20
IUPAC Name(2S)-2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]propanoylamino]-N-ethyl-3-methylbutanamide
SMILESCCNC(=O)[C@@H](NC(=O)C(C)NC[C@@H](N)Cc1cscn1)C(C)C
InChIInChI=1S/C16H29N5O2S/c1-5-18-16(23)14(10(2)3)21-15(22)11(4)19-7-12(17)6-13-8-24-9-20-13/h8-12,14,19H,5-7,17H2,1-4H3,(H,18,23)(H,21,22)/t11?,12-,14-/m0/s1
InChIKeyDGHWSJULBDINTN-WGIUUAEBSA-N
XLogP0.27
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
CID 59297631
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-benzothiazol-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
CID 58024184
(3S)-3-[[(2S)-2-methyl-3-(1,3-thiazol-4-yl)propyl]amino]butan-2-one
CID 143406082
5-[benzenesulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 59297779
(2S)-2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]-N-(cyclopropylmethyl)butanamide;2,2,2-trifluoroacetic acid
CID 169428282
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropyl]amino]propanoyl]amino]-N-ethylbutanamide
CID 59297755
(2S)-N-(cyclopropylmethyl)-2-[[(2S)-2-formamido-3-(1,3-thiazol-4-yl)propyl]amino]propanamide
CID 143406193
(2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid
CID 69472054
tert-butyl N-[(2S)-1-[[(2S)-1-[[(1R)-1-(4-aminophenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]carbamate
CID 59361202
2-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-3-methylbutanamide;azane;ethane
CID 143299850
5-[benzenesulfonyl(methyl)amino]-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-[(1R)-1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide;5-[benzenesulfonyl(methyl)amino]-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-(1,3-thiazol-2-ylmethyl)benzene-1,3-dicarboxamide;5-[benzenesulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]benzene-1,3-dicarboxamide;5-[benzenesulfonyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1,3-thiazol-4-yl)propan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 159823925
N-ethyl-2-(1,3-thiazol-4-yl)acetamide
CID 110462780

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]propanoylamino]-N-ethyl-3-methylbutanamide?
The IUPAC name of (2S)-2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]propanoylamino]-N-ethyl-3-methylbutanamide (CID 143299792) is (2S)-2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]propanoylamino]-N-ethyl-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]propanoylamino]-N-ethyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]propanoylamino]-N-ethyl-3-methylbutanamide is CCNC(=O)[C@@H](NC(=O)C(C)NC[C@@H](N)Cc1cscn1)C(C)C.
What is the InChIKey of (2S)-2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]propanoylamino]-N-ethyl-3-methylbutanamide?
The InChIKey is DGHWSJULBDINTN-WGIUUAEBSA-N. The full InChI is InChI=1S/C16H29N5O2S/c1-5-18-16(23)14(10(2)3)21-15(22)11(4)19-7-12(17)6-13-8-24-9-20-13/h8-12,14,19H,5-7,17H2,1-4H3,(H,18,23)(H,21,22)/t11?,12-,14-/m0/s1.
What are the key properties of (2S)-2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]propanoylamino]-N-ethyl-3-methylbutanamide?
(2S)-2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]propanoylamino]-N-ethyl-3-methylbutanamide has a molecular weight of 355.51 g/mol, XLogP of 0.27, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]propanoylamino]-N-ethyl-3-methylbutanamide is sourced from PubChem (CID 143299792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).