(2S)-2-[[(2S)-2-[[2-amino-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide

C18H32N4O2S — CID 58024165

IUPAC(2S)-2-[[(2S)-2-[[2-amino-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NCC(N)Cc1ccc(C)s1)C(C)C
InChIInChI=1S/C18H32N4O2S/c1-6-20-18(24)16(11(2)3)22-17(23)13(5)21-10-14(19)9-15-8-7-12(4)25-15/h7-8,11,13-14,16,21H,6,9-10,19H2,1-5H3,(H,20,24)(H,22,23)/t13-,14?,16-/m0/s1
InChIKeyFBFRNWVMIDCSPD-SFIRGFGWSA-N
MW368.55 g/mol
LogP1.18
Rot. Bonds10

About (2S)-2-[[(2S)-2-[[2-amino-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide

(2S)-2-[[(2S)-2-[[2-amino-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide (PubChem CID 58024165) has the molecular formula C18H32N4O2S and a molecular weight of 368.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-amino-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-amino-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
PubChem CID58024165
Molecular FormulaC18H32N4O2S
Molecular Weight368.55 g/mol
Exact Mass368.22
IUPAC Name(2S)-2-[[(2S)-2-[[2-amino-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NCC(N)Cc1ccc(C)s1)C(C)C
InChIInChI=1S/C18H32N4O2S/c1-6-20-18(24)16(11(2)3)22-17(23)13(5)21-10-14(19)9-15-8-7-12(4)25-15/h7-8,11,13-14,16,21H,6,9-10,19H2,1-5H3,(H,20,24)(H,22,23)/t13-,14?,16-/m0/s1
InChIKeyFBFRNWVMIDCSPD-SFIRGFGWSA-N
XLogP1.18
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-amino-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-amino-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide (CID 58024165) is (2S)-2-[[(2S)-2-[[2-amino-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-amino-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-amino-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NCC(N)Cc1ccc(C)s1)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-amino-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
The InChIKey is FBFRNWVMIDCSPD-SFIRGFGWSA-N. The full InChI is InChI=1S/C18H32N4O2S/c1-6-20-18(24)16(11(2)3)22-17(23)13(5)21-10-14(19)9-15-8-7-12(4)25-15/h7-8,11,13-14,16,21H,6,9-10,19H2,1-5H3,(H,20,24)(H,22,23)/t13-,14?,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-amino-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide?
(2S)-2-[[(2S)-2-[[2-amino-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide has a molecular weight of 368.55 g/mol, XLogP of 1.18, 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-[[2-amino-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide is sourced from PubChem (CID 58024165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).