(2S)-2-[[4-[[(2S)-2-aminopropanoyl]amino]oxane-4-carbonyl]amino]-3-phenylpropanoic acid

C18H25N3O5 — CID 101394377

IUPAC(2S)-2-[[4-[[(2S)-2-aminopropanoyl]amino]oxane-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESC[C@H](N)C(=O)NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCOCC1
InChIInChI=1S/C18H25N3O5/c1-12(19)15(22)21-18(7-9-26-10-8-18)17(25)20-14(16(23)24)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)/t12-,14-/m0/s1
InChIKeyNRVQQJRFEIPXLQ-JSGCOSHPSA-N
MW363.41 g/mol
LogP-0.19
Rot. Bonds7

About (2S)-2-[[4-[[(2S)-2-aminopropanoyl]amino]oxane-4-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[4-[[(2S)-2-aminopropanoyl]amino]oxane-4-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 101394377) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-aminopropanoyl]amino]oxane-4-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S)-2-aminopropanoyl]amino]oxane-4-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID101394377
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name(2S)-2-[[4-[[(2S)-2-aminopropanoyl]amino]oxane-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESC[C@H](N)C(=O)NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCOCC1
InChIInChI=1S/C18H25N3O5/c1-12(19)15(22)21-18(7-9-26-10-8-18)17(25)20-14(16(23)24)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)/t12-,14-/m0/s1
InChIKeyNRVQQJRFEIPXLQ-JSGCOSHPSA-N
XLogP-0.19
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[[(2S)-2-aminopropanoyl]amino]oxane-4-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[(4-aminooxane-4-carbonyl)amino]-3-phenylpropanoic acid
CID 115294488
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
(2R)-2-[(3-aminooxolane-3-carbonyl)amino]-3-phenylpropanoic acid
CID 103869030
4-[[(2R)-2-amino-3-phenylpropanoyl]amino]oxane-4-carboxylic acid
CID 115292457
(2S)-3-(4-phenylphenyl)-2-[[1-[[(2S)-3-(4-phenylphenyl)-2-sulfanylpropanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902429
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18235515
(2R)-2-[(1-aminocyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869046
2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-3-phenylpropanoic acid
CID 115452993
(2R)-2-[(3-amino-2-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 104902011
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S)-2-aminopropanoyl]amino]oxane-4-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S)-2-aminopropanoyl]amino]oxane-4-carbonyl]amino]-3-phenylpropanoic acid (CID 101394377) is (2S)-2-[[4-[[(2S)-2-aminopropanoyl]amino]oxane-4-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S)-2-aminopropanoyl]amino]oxane-4-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S)-2-aminopropanoyl]amino]oxane-4-carbonyl]amino]-3-phenylpropanoic acid is C[C@H](N)C(=O)NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCOCC1.
What is the InChIKey of (2S)-2-[[4-[[(2S)-2-aminopropanoyl]amino]oxane-4-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is NRVQQJRFEIPXLQ-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-12(19)15(22)21-18(7-9-26-10-8-18)17(25)20-14(16(23)24)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)/t12-,14-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-aminopropanoyl]amino]oxane-4-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[4-[[(2S)-2-aminopropanoyl]amino]oxane-4-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 363.41 g/mol, XLogP of -0.19, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S)-2-aminopropanoyl]amino]oxane-4-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 101394377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).