2-[[2-[[(2S)-2-[bis[3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid

C27H25N3O8 — CID 139940375

IUPAC2-[[2-[[(2S)-2-[bis[3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C(=O)C=Cc1ccco1)C(=O)C=Cc1ccco1
InChIInChI=1S/C27H25N3O8/c31-23(28-18-26(34)35)17-29-27(36)22(16-19-6-2-1-3-7-19)30(24(32)12-10-20-8-4-14-37-20)25(33)13-11-21-9-5-15-38-21/h1-15,22H,16-18H2,(H,28,31)(H,29,36)(H,34,35)/t22-/m0/s1
InChIKeyRLNCHMKBHLVPRH-QFIPXVFZSA-N
MW519.51 g/mol
LogP1.88
Rot. Bonds12

About 2-[[2-[[(2S)-2-[bis[3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2S)-2-[bis[3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid (PubChem CID 139940375) has the molecular formula C27H25N3O8 and a molecular weight of 519.51 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-[bis[3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-2-[bis[3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
PubChem CID139940375
Molecular FormulaC27H25N3O8
Molecular Weight519.51 g/mol
Exact Mass519.16
IUPAC Name2-[[2-[[(2S)-2-[bis[3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C(=O)C=Cc1ccco1)C(=O)C=Cc1ccco1
InChIInChI=1S/C27H25N3O8/c31-23(28-18-26(34)35)17-29-27(36)22(16-19-6-2-1-3-7-19)30(24(32)12-10-20-8-4-14-37-20)25(33)13-11-21-9-5-15-38-21/h1-15,22H,16-18H2,(H,28,31)(H,29,36)(H,34,35)/t22-/m0/s1
InChIKeyRLNCHMKBHLVPRH-QFIPXVFZSA-N
XLogP1.88
TPSA159.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-[bis[3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-2-[bis[3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid (CID 139940375) is 2-[[2-[[(2S)-2-[bis[3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-2-[bis[3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-2-[bis[3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C(=O)C=Cc1ccco1)C(=O)C=Cc1ccco1.
What is the InChIKey of 2-[[2-[[(2S)-2-[bis[3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is RLNCHMKBHLVPRH-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25N3O8/c31-23(28-18-26(34)35)17-29-27(36)22(16-19-6-2-1-3-7-19)30(24(32)12-10-20-8-4-14-37-20)25(33)13-11-21-9-5-15-38-21/h1-15,22H,16-18H2,(H,28,31)(H,29,36)(H,34,35)/t22-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-2-[bis[3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(2S)-2-[bis[3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 519.51 g/mol, XLogP of 1.88, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-2-[bis[3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 139940375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).