(2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid

C19H21N3O5 — CID 122404981

IUPAC(2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid
SMILESN[C@H](CC(Cc1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H21N3O5/c20-16(18(25)26)11-13(17(23)24)10-12-6-8-15(9-7-12)22-19(27)21-14-4-2-1-3-5-14/h1-9,13,16H,10-11,20H2,(H,23,24)(H,25,26)(H2,21,22,27)/t13?,16-/m1/s1
InChIKeyIUIVIIQBSBMTMS-FQNRMIAFSA-N
MW371.39 g/mol
LogP2.38
Rot. Bonds8

About (2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid

(2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid (PubChem CID 122404981) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is (2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid.

Molecular Properties

Compound Name(2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid
PubChem CID122404981
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name(2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid
SMILESN[C@H](CC(Cc1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H21N3O5/c20-16(18(25)26)11-13(17(23)24)10-12-6-8-15(9-7-12)22-19(27)21-14-4-2-1-3-5-14/h1-9,13,16H,10-11,20H2,(H,23,24)(H,25,26)(H2,21,22,27)/t13?,16-/m1/s1
InChIKeyIUIVIIQBSBMTMS-FQNRMIAFSA-N
XLogP2.38
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[4-(phenylcarbamoylamino)phenyl]propanoic acid
CID 130323270
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
CID 130323263
(2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid
CID 87167092
(2S)-2-amino-3-[4-(methylcarbamoylamino)phenyl]propanoic acid
CID 66819935
(2S)-2-amino-4-benzylpentanedioic acid;(2S)-2-amino-4-prop-2-enylpentanedioic acid
CID 67898823
(2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid
CID 25418979
(2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid
CID 11120288
2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
CID 53396139
2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid
CID 70675128
2-amino-3-[4-[[3-(diaminomethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
CID 20666953
2-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 47248811
2-[4-(phenylcarbamoylamino)phenyl]acetic acid
CID 564698

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid?
The IUPAC name of (2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid (CID 122404981) is (2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid.
What is the SMILES notation for (2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid?
The canonical SMILES for (2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid is N[C@H](CC(Cc1ccc(NC(=O)Nc2ccccc2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid?
The InChIKey is IUIVIIQBSBMTMS-FQNRMIAFSA-N. The full InChI is InChI=1S/C19H21N3O5/c20-16(18(25)26)11-13(17(23)24)10-12-6-8-15(9-7-12)22-19(27)21-14-4-2-1-3-5-14/h1-9,13,16H,10-11,20H2,(H,23,24)(H,25,26)(H2,21,22,27)/t13?,16-/m1/s1.
What are the key properties of (2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid?
(2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid has a molecular weight of 371.39 g/mol, XLogP of 2.38, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid is sourced from PubChem (CID 122404981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).