2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetic acid

C18H25N5O7 — CID 175702731

IUPAC2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetic acid
SMILESNC(=O)CC[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C18H25N5O7/c19-12(7-10-1-3-11(24)4-2-10)17(29)21-8-15(26)23-13(5-6-14(20)25)18(30)22-9-16(27)28/h1-4,12-13,24H,5-9,19H2,(H2,20,25)(H,21,29)(H,22,30)(H,23,26)(H,27,28)/t12-,13-/m0/s1
InChIKeyYJKWOJAHOUENRF-STQMWFEESA-N
MW423.43 g/mol
LogP-2.67
Rot. Bonds12

About 2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetic acid

2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetic acid (PubChem CID 175702731) has the molecular formula C18H25N5O7 and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetic acid
PubChem CID175702731
Molecular FormulaC18H25N5O7
Molecular Weight423.43 g/mol
Exact Mass423.18
IUPAC Name2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetic acid
SMILESNC(=O)CC[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C18H25N5O7/c19-12(7-10-1-3-11(24)4-2-10)17(29)21-8-15(26)23-13(5-6-14(20)25)18(30)22-9-16(27)28/h1-4,12-13,24H,5-9,19H2,(H2,20,25)(H,21,29)(H,22,30)(H,23,26)(H,27,28)/t12-,13-/m0/s1
InChIKeyYJKWOJAHOUENRF-STQMWFEESA-N
XLogP-2.67
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 5-2.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 19952544
3-amino-4-[[5-amino-1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18249266
4-amino-5-[[5-amino-1-[[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264994
2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 134826078
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
CID 22655237
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetic acid
CID 5060023
2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 175957602
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 18484099
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19952539
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 19952565
4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 19952155
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18484221

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetic acid (CID 175702731) is 2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetic acid is NC(=O)CC[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetic acid?
The InChIKey is YJKWOJAHOUENRF-STQMWFEESA-N. The full InChI is InChI=1S/C18H25N5O7/c19-12(7-10-1-3-11(24)4-2-10)17(29)21-8-15(26)23-13(5-6-14(20)25)18(30)22-9-16(27)28/h1-4,12-13,24H,5-9,19H2,(H2,20,25)(H,21,29)(H,22,30)(H,23,26)(H,27,28)/t12-,13-/m0/s1.
What are the key properties of 2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetic acid?
2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetic acid has a molecular weight of 423.43 g/mol, XLogP of -2.67, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetic acid is sourced from PubChem (CID 175702731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).