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

C17H30N4O2S — CID 58024200

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@@H](N)Cc1cccs1)C(C)C
InChIInChI=1S/C17H30N4O2S/c1-5-19-17(23)15(11(2)3)21-16(22)12(4)20-10-13(18)9-14-7-6-8-24-14/h6-8,11-13,15,20H,5,9-10,18H2,1-4H3,(H,19,23)(H,21,22)/t12-,13-,15-/m0/s1
InChIKeyRNWTXCHWFHNNLV-YDHLFZDLSA-N
MW354.52 g/mol
LogP0.87
Rot. Bonds10

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

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide (PubChem CID 58024200) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
PubChem CID58024200
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@@H](N)Cc1cccs1)C(C)C
InChIInChI=1S/C17H30N4O2S/c1-5-19-17(23)15(11(2)3)21-16(22)12(4)20-10-13(18)9-14-7-6-8-24-14/h6-8,11-13,15,20H,5,9-10,18H2,1-4H3,(H,19,23)(H,21,22)/t12-,13-,15-/m0/s1
InChIKeyRNWTXCHWFHNNLV-YDHLFZDLSA-N
XLogP0.87
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

CID 11258581
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CID 16194567
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CID 16389189
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CID 44405295
CID 44405295
CID 3438532
CID 3438532
CID 10928080
CID 10928080
CID 10949701
CID 10949701
CID 45379601
CID 45379601
CID 46883395
CID 46883395
CID 46883396
CID 46883396
CID 46883426
CID 46883426

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide (CID 58024200) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@@H](N)Cc1cccs1)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The InChIKey is RNWTXCHWFHNNLV-YDHLFZDLSA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-5-19-17(23)15(11(2)3)21-16(22)12(4)20-10-13(18)9-14-7-6-8-24-14/h6-8,11-13,15,20H,5,9-10,18H2,1-4H3,(H,19,23)(H,21,22)/t12-,13-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide has a molecular weight of 354.52 g/mol, XLogP of 0.87, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide is sourced from PubChem (CID 58024200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).