2-[[(2S)-2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid

C18H20FN5O6 — CID 54053890

IUPAC2-[[(2S)-2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
SMILESC[C@H](NC(=O)C(N)Cc1ccccc1)C(=O)NC(C(=O)O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C18H20FN5O6/c1-9(21-16(27)12(20)7-10-5-3-2-4-6-10)14(25)22-13(17(28)29)24-8-11(19)15(26)23-18(24)30/h2-6,8-9,12-13H,7,20H2,1H3,(H,21,27)(H,22,25)(H,28,29)(H,23,26,30)/t9-,12?,13?/m0/s1
InChIKeyLUWCJAQUXHXSJP-ALXWSUNGSA-N
MW421.39 g/mol
LogP-1.55
Rot. Bonds8

About 2-[[(2S)-2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid

2-[[(2S)-2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid (PubChem CID 54053890) has the molecular formula C18H20FN5O6 and a molecular weight of 421.39 g/mol. Its IUPAC name is 2-[[(2S)-2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
PubChem CID54053890
Molecular FormulaC18H20FN5O6
Molecular Weight421.39 g/mol
Exact Mass421.14
IUPAC Name2-[[(2S)-2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
SMILESC[C@H](NC(=O)C(N)Cc1ccccc1)C(=O)NC(C(=O)O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C18H20FN5O6/c1-9(21-16(27)12(20)7-10-5-3-2-4-6-10)14(25)22-13(17(28)29)24-8-11(19)15(26)23-18(24)30/h2-6,8-9,12-13H,7,20H2,1H3,(H,21,27)(H,22,25)(H,28,29)(H,23,26,30)/t9-,12?,13?/m0/s1
InChIKeyLUWCJAQUXHXSJP-ALXWSUNGSA-N
XLogP-1.55
TPSA176.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 5-1.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
The IUPAC name of 2-[[(2S)-2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid (CID 54053890) is 2-[[(2S)-2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
The canonical SMILES for 2-[[(2S)-2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid is C[C@H](NC(=O)C(N)Cc1ccccc1)C(=O)NC(C(=O)O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[(2S)-2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
The InChIKey is LUWCJAQUXHXSJP-ALXWSUNGSA-N. The full InChI is InChI=1S/C18H20FN5O6/c1-9(21-16(27)12(20)7-10-5-3-2-4-6-10)14(25)22-13(17(28)29)24-8-11(19)15(26)23-18(24)30/h2-6,8-9,12-13H,7,20H2,1H3,(H,21,27)(H,22,25)(H,28,29)(H,23,26,30)/t9-,12?,13?/m0/s1.
What are the key properties of 2-[[(2S)-2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
2-[[(2S)-2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid has a molecular weight of 421.39 g/mol, XLogP of -1.55, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(2-amino-3-phenylpropanoyl)amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid is sourced from PubChem (CID 54053890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).