(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-benzothiazol-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide

C20H31N5O2S — CID 58024184

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-benzothiazol-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@@H](N)Cc1nc2ccccc2s1)C(C)C
InChIInChI=1S/C20H31N5O2S/c1-5-22-20(27)18(12(2)3)25-19(26)13(4)23-11-14(21)10-17-24-15-8-6-7-9-16(15)28-17/h6-9,12-14,18,23H,5,10-11,21H2,1-4H3,(H,22,27)(H,25,26)/t13-,14-,18-/m0/s1
InChIKeyFNHDTRZOMYMTTF-DEYYWGMASA-N
MW405.57 g/mol
LogP1.42
Rot. Bonds10

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-benzothiazol-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-benzothiazol-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide (PubChem CID 58024184) has the molecular formula C20H31N5O2S and a molecular weight of 405.57 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-benzothiazol-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-benzothiazol-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
PubChem CID58024184
Molecular FormulaC20H31N5O2S
Molecular Weight405.57 g/mol
Exact Mass405.22
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-benzothiazol-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@@H](N)Cc1nc2ccccc2s1)C(C)C
InChIInChI=1S/C20H31N5O2S/c1-5-22-20(27)18(12(2)3)25-19(26)13(4)23-11-14(21)10-17-24-15-8-6-7-9-16(15)28-17/h6-9,12-14,18,23H,5,10-11,21H2,1-4H3,(H,22,27)(H,25,26)/t13-,14-,18-/m0/s1
InChIKeyFNHDTRZOMYMTTF-DEYYWGMASA-N
XLogP1.42
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-benzothiazol-2-yl)propyl]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-ethyl-3-methylbutanamide
CID 59297631
(2S)-2-[2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propyl]amino]propanoylamino]-N-ethyl-3-methylbutanamide
CID 143299792
ethyl N-[1-[3-(1,3-benzothiazol-2-yl)propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55650040
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3,5-difluorophenyl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
CID 59298077
5-(1,3-benzothiazol-2-yl)-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]pentanamide
CID 9470642
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8803518
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine
CID 79818856
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-benzothiazol-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-benzothiazol-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide (CID 58024184) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-benzothiazol-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-benzothiazol-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-benzothiazol-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@@H](N)Cc1nc2ccccc2s1)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-benzothiazol-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The InChIKey is FNHDTRZOMYMTTF-DEYYWGMASA-N. The full InChI is InChI=1S/C20H31N5O2S/c1-5-22-20(27)18(12(2)3)25-19(26)13(4)23-11-14(21)10-17-24-15-8-6-7-9-16(15)28-17/h6-9,12-14,18,23H,5,10-11,21H2,1-4H3,(H,22,27)(H,25,26)/t13-,14-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-benzothiazol-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-benzothiazol-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide has a molecular weight of 405.57 g/mol, XLogP of 1.42, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-benzothiazol-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide is sourced from PubChem (CID 58024184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).